Mrv2104 08232115572D          

 24 29  0  0  1  0            999 V2000
   20.2255  -14.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7726  -14.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6419  -10.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1469   -9.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6752  -12.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6817  -11.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3684  -12.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7782  -13.4316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5000  -13.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9228  -12.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5858  -13.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4324  -11.1657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5661  -12.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4192  -12.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1469  -11.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1602  -12.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1878  -14.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4324  -10.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180  -10.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8613  -11.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1469   -9.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8613  -10.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6419  -11.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1234  -10.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  1  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  6  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  1  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002063

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]12CC(=O)C3=C(CCO3)C1CC[C@]13CC4CC(O[C@]4(CO)C1)C23

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-18-8-14(22)16-12(3-5-23-16)13(18)2-4-19-7-11-6-15(17(18)19)24-20(11,9-19)10-21/h11,13,15,17,21H,2-10H2,1H3/t11?,13?,15?,17?,18-,19+,20+/m1/s1

> <INCHI_KEY>
YANUZUAPWHSRRX-YMKPUJIPSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.390192525977866e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
36.36655875958781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12R,16R)-16-(hydroxymethyl)-12-methyl-8,15-dioxahexacyclo[14.2.1.1^{14,17}.0^{1,13}.0^{4,12}.0^{5,9}]icos-5(9)-en-10-one

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.0501432046666659

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.356669942543178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.080192567131614

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
89.15709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12R,16R)-16-(hydroxymethyl)-12-methyl-8,15-dioxahexacyclo[14.2.1.1^{14,17}.0^{1,13}.0^{4,12}.0^{5,9}]icos-5(9)-en-10-one

> <JCHEM_VEBER_RULE>
0

$$$$