Erythrodiol
  Mrv2104 06072104192D          

 35 39  0  0  0  0            999 V2000
    3.1584   -3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -3.0467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5872   -3.8717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8728   -4.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -3.8717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4440   -4.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -4.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -4.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -3.0467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3016   -2.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3017   -1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7306   -1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7306   -2.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4451   -3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1596   -2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1596   -1.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4452   -1.3968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4453   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741   -0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741   -1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730    0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481    0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -2.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8740   -2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5885   -1.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7306   -3.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -3.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -2.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -4.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -2.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
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  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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  3 13  1  0  0  0  0
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 21 28  1  1  0  0  0
 20 29  1  1  0  0  0
 29 30  1  0  0  0  0
 17 31  1  6  0  0  0
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 12 33  1  1  0  0  0
  4 34  1  6  0  0  0
  3 35  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000166

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/s2

> <INCHI_KEY>
PSZDOEIIIJFCFE-OBDPVLDANA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9887151512852714e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
54.947440928510574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
6.122369677666668

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.92077743176088

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6408884388998324

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.68200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythrodiol

> <JCHEM_VEBER_RULE>
0

$$$$