Cycloartenol
  Mrv2104 03162314302D          

 33 37  0  0  0  0            999 V2000
   -1.4879    0.0609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1972   -0.3602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7682   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411    0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.1852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9135    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    0.0679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7823   -1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -1.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.9033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0452   -0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -1.1852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3213   -1.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -1.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2421    0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    1.9817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0354    2.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829    1.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  6  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
  2  4  1  1  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 16  1  0  0  0  0
  6 18  1  6  0  0  0
 14 19  1  1  0  0  0
 20 14  1  0  0  0  0
  8 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 20 33  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000474

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(CC[C@@]2(C)C3CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24?,25+,27-,28+,29-,30+/s2

> <INCHI_KEY>
ONQRKEUAIJMULO-RYSNRAEFNA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4616986724927045e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
55.15179974610925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_LOGP>
7.547662379333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489408976606935

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351325136321268

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
132.0332

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$