Mrv1572004261606552D          

 37 39  0  0  1  0            999 V2000
    3.3523    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
    3.3523    1.1104    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
    1.9233    6.0604    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
    2.6378    0.6979    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
    1.2089    4.8229    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    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  2  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
    1.2089    5.6479    0.0000 C   0  0  2  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
    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
   -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
    0.4944    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    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
    1.2089    6.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.2722    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
  7  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 18  1  2  0  0  0  0
 18  8  1  0  0  0  0
 19  2  1  6  0  0  0
 19 15  1  0  0  0  0
 20  7  1  0  0  0  0
 20  9  2  0  0  0  0
 21 10  2  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  1  1  0  0  0
 25 13  1  0  0  0  0
 25 20  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 14  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 22 28  1  6  0  0  0
 29 23  1  0  0  0  0
 30 26  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
 19 33  1  1  0  0  0
 22 34  1  1  0  0  0
 35 23  1  0  0  0  0
 24 36  1  6  0  0  0
 37 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM036203

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(\C(\[H])=C1\CCC[C@@]2(C)C1([H])CC[C@]2([H])[C@]([H])(C)CC([H])(O)CC(C)(C)O)=C1/C[C@]([H])(O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9-,21-10-/t19-,22-,23?,24-,25?,27-/m1/s1

> <INCHI_KEY>
JVBPQHSRTHJMLM-NGASBVTNSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.43809814878706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1R,4Z,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.1948335366666685

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.645063728485919

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.929132732712148

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.68649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1R,4Z,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
23S,25-Dihydroxyvitamin D3

> <CAS>
77733-16-5

$$$$