Mrv2104 06072104222D          

 55 57  0  0  0  0            999 V2000
   -1.4586   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -6.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -5.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -4.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -0.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 37  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 42  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 43  1  0  0  0  0
 12 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 45  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 46  1  0  0  0  0
 17 31  2  0  0  0  0
 18 47  1  0  0  0  0
 18 32  2  0  0  0  0
 19 48  1  0  0  0  0
 19 31  1  0  0  0  0
 20 49  1  0  0  0  0
 20 32  1  0  0  0  0
 21 50  1  0  0  0  0
 21 33  2  0  0  0  0
 22 51  1  0  0  0  0
 22 34  2  0  0  0  0
 23 35  1  0  0  0  0
 24 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 33  1  0  0  0  0
 25 53  1  0  0  0  0
 25 36  1  0  0  0  0
 26 54  1  0  0  0  0
 26 30  2  0  0  0  0
 26 34  1  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 29 39  1  0  0  0  0
 30 55  1  0  0  0  0
 30 40  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000348

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]C(=C([H])C(\[H])=C(\C)C([H])=C([H])C(\[H])=C(\C)/C(/[H])=C(\[H])C12OC1(C)CCCC2(C)C)C(\[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(/C)C([H])=C([H])C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17-,32-18-,33-21-,34-22-

> <INCHI_KEY>
RVCRIPILOFSMFG-KPAHKPAYNA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.887

> <EXACT_MASS>
552.433116423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.22106936220182e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
71.56149298743135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,6-trimethyl-1-[(1E,3Z,7Z,11Z,13E,15Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptane

> <ALOGPS_LOGP>
9.83

> <JCHEM_LOGP>
10.650283638333335

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2822405371219325

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
190.34349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,6-trimethyl-1-[(1E,3Z,7Z,11Z,13E,15Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptane

> <JCHEM_VEBER_RULE>
1

$$$$