Mrv1652310011601252D          

 35 37  0  0  1  0            999 V2000
    0.4944    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 14 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  2  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  1  0  0  0
 24 16  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 17  1  0  0  0  0
 27  5  1  1  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 25 28  1  1  0  0  0
 29 26  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 20  1  0  0  0  0
 23 33  1  6  0  0  0
 34 24  1  0  0  0  0
 25 35  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006722

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(=C(\[H])C1=C(C)CCC[C@@]1([H])O)C1=CCC[C@@]2(C)C1([H])CC[C@]2([H])C([H])(C)CCCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-19-9-6-12-25(28)22(19)14-13-21-11-8-18-27(5)23(15-16-24(21)27)20(2)10-7-17-26(3,4)29/h11,13-14,20,23-25,28-29H,6-10,12,15-18H2,1-5H3/b14-13+/t20?,23-,24?,25-,27-/m1/s1

> <INCHI_KEY>
REBCKWLPJGCBRY-SUQONIIBSA-N

> <FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.647

> <EXACT_MASS>
400.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
49.83086717737528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-2-[(E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-3-methylcyclohex-2-en-1-ol

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
5.752319859333333

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.53076846661296

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.41566837632907

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9778551592849042

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
125.97909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25-hydroxytachysterol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006722

> <GENERIC_NAME>
25-Hydroxytachysterol3

> <SYNONYMS>
25-Hydroxytachysterol; 25-Hydroxytachysterol3; 9,10-Secocholesta-5(10),6,8-triene-3,25-diol

$$$$