Mrv0541 02231218512D          

 34 37  0  0  1  0            999 V2000
   18.2871   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8136   -1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5196   -1.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8123  -10.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703  -10.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703   -5.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4509   -5.5626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6703   -6.6390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9324   -6.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4509   -6.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9558   -5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7072   -4.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9558   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703   -4.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414   -5.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414   -6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5145   -4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1562   -4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7709   -3.8240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9558   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5559   -3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5574   -2.7454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2414   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7732   -2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414   -9.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3824   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5268   -9.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9558   -9.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5268  -10.3515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9558  -10.3515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2414  -10.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703   -9.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1029   -5.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7402   -7.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
 22  2  1  6  0  0  0
  3 24  2  0  0  0  0
 29  4  1  6  0  0  0
 30  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  6  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 15 16  1  0  0  0  0
 19 17  1  6  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000969

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,26-,27-/m1/s1

> <INCHI_KEY>
WMYIVSWWSRCZFA-RWVJFQLJSA-N

> <FORMULA>
C27H40O5

> <MOLECULAR_WEIGHT>
444.6035

> <EXACT_MASS>
444.28757439

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11431179848667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-{2-[(1Z,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.981253377333335

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.397718308932088

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.496968646145163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
126.15239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,25-lactone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000969

> <GENERIC_NAME>
1,25-Dihydroxyvitamin D3-26,23-lactone

> <SYNONYMS>
1,25-Dihydroxycholecalciferol-26-23-lactone; 1,25-Lactone; 1alpha,25-Dihydroxyvitamin D3-26,23-lactone; 23S,25R)-1a,25-Dihydroxyvitamin D3 26,23-lactone; Calcitriol lactone; Calcitriol-26,23-lactone

$$$$