10883523
  Mrv1652304161822042D          

 28 30  0  0  1  0            999 V2000
    1.6500   -3.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.9516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.9872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    4.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000876

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26?,27-/m1/s1

> <INCHI_KEY>
QYSXJUFSXHHAJI-QWSSABAFSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.440817695905196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
7.125460754666667

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
123.22449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rampage

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0000876

> <GENERIC_NAME>
Vitamin D3

> <SYNONYMS>
(+)-Vitamin D3; (3beta,Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol; (5E,7E)-9,10-Secocholesta-5,7,10-trien-3-ol; 3-beta,Z,7E-9,10-Secocholestr-5,7,10(19)-trien-3-ol; 9,10-Secocholesta-5,7,10(19)-trien-3-beta-ol; 9,10-Secocholesta-5,7,10(19)-trien-3-ol; 9,10-secocholesta-5,7,10-trien-3-ol; Arachitol; Calciol; CC; Cholecalciferol; Cholecalciferol D3; Colecalciferol; D3-Vigantol; Delsterol; Deparal; Devaron; Ebivit; FeraCol; Granuvit D3; Micro-dee; Oleovitamin D3; Provitina; Quintox; Ricketon; Trivitan; Vi-De3; VidDe-3-hydrosol; Videkhol; Vigantol; Vigorsan; Vitinc Dan-Dee-3

$$$$