Mrv2104 06072104192D          

 33 37  0  0  1  0            999 V2000
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    8.7956   -3.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187   -5.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -5.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9730   -4.7315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5901   -4.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -5.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6857   -3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -5.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129   -3.9118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2958   -5.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857   -5.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -3.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -6.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129   -4.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -6.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568   -2.6929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1216   -4.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187   -3.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -4.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -5.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3660   -5.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115   -4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -7.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -7.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5574   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -5.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  1  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 26  1  1  0  0  0
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 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  6  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  4 32  1  1  0  0  0
  5 33  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000163

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20?,21?,22?,23-,24?,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
QGJZLNKBHJESQX-UOTMTCHLSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944295840374184

> <JCHEM_AVERAGE_POLARIZABILITY>
54.635514900643784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
6.639739080000002

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.48943339017772

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748313577998887

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351229684482064

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
132.62549999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$