Mrv0541 02231220342D          

 33 35  0  0  1  0            999 V2000
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   13.8875  -11.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456  -11.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456   -6.7763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5262   -6.5247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7456   -7.6013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0077   -7.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5262   -7.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311   -6.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7825   -5.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0311   -8.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456   -5.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167   -6.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167   -7.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5898   -5.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2315   -5.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311   -8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8462   -4.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6534   -4.6161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3167   -9.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9097   -3.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167  -10.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021  -10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311  -10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021  -11.3138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0311  -11.3138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3167  -11.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456  -10.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   -6.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8155   -8.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3588   -3.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1024   -4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006228

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](CC[C@@H](O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1

> <INCHI_KEY>
WFZKUWGUJVKMHC-UKBUZQLGSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.6359

> <EXACT_MASS>
432.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.12634847772358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.2758373896666666

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.440273821147645

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.740312123570323

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
127.89399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcitetrol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006228

> <GENERIC_NAME>
24-Hydroxycalcitriol

> <SYNONYMS>
(1-alpha,3-beta,5Z,7E,24R)-10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol; (1-alpha,3-beta,5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol; (24R)-24-Hydroxycalcitriol; 1-alpha,24(R),25-Trihydroxyvitamin D3; 1-alpha,24R,25-Trihydroxyvitamin D3; Ro 21-7729

$$$$