Citrostadienol
  Mrv2104 06072104232D          

 32 35  0  0  0  0            999 V2000
   -4.3703   -2.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    0.2527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0787   -0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -0.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8593   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501    0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    1.4869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0787    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075   -1.8499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8654   -0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -2.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6473   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -1.8558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1075    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703    1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -2.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 22  1  6  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 15 31  1  6  0  0  0
 19 32  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000482

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12CC=C3C4CCC([C@H](C)CC\C(=C\C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24?,25+,26?,27?,28+,29-,30+/s2

> <INCHI_KEY>
LPZCCMIISIBREI-MIPIQNFHNA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.554900863460965e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
54.56957747159784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,6S,7S,9aS,11aR)-6,9a,11a-trimethyl-1-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
7.803870137000004

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
135.0877

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,6S,7S,9aS,11aR)-1-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-6,9a,11a-trimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$