Mrv1652308061607392D
38 40 0 0 1 0 999 V2000
1.4358 -0.5422 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
-2.3863 1.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4473 0.4020 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
0.0768 -0.1006 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
3.3523 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
-0.4752 0.5124 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
4.0668 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 6.0604 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 4.8229 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
3.3523 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 5.6479 0.0000 C 0 0 2 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 1 0 0 0 0 0 0 0 0 0
2.6378 5.6479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2822 0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8342 0.9540 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
4.7812 6.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 6.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 -0.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 1.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 3.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 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
4.0668 6.4729 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
1.9233 5.2354 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
12 11 1 0 0 0 0
13 8 1 0 0 0 0
14 6 1 0 0 0 0
17 1 1 6 0 0 0
17 8 1 0 0 0 0
18 2 2 0 0 0 0
19 7 1 0 0 0 0
19 9 2 0 0 0 0
20 10 2 0 0 0 0
20 15 1 0 0 0 0
20 18 1 0 0 0 0
21 15 1 0 0 0 0
21 16 1 0 0 0 0
22 11 1 0 0 0 0
22 17 1 1 0 0 0
23 12 1 0 0 0 0
23 19 1 0 0 0 0
24 16 1 0 0 0 0
24 18 1 0 0 0 0
25 13 1 0 0 0 0
26 3 1 0 0 0 0
26 4 1 0 0 0 0
26 25 1 0 0 0 0
27 5 1 1 0 0 0
27 14 1 0 0 0 0
27 22 1 0 0 0 0
27 23 1 0 0 0 0
21 28 1 6 0 0 0
24 29 1 1 0 0 0
30 25 2 0 0 0 0
31 26 1 0 0 0 0
32 9 1 0 0 0 0
33 10 1 0 0 0 0
17 34 1 1 0 0 0
21 35 1 1 0 0 0
22 36 1 6 0 0 0
23 37 1 6 0 0 0
24 38 1 6 0 0 0
M END
> <DATABASE_ID>
LMDB01017
> <DATABASE_NAME>
LMDB
> <SMILES>
[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)CCC(=O)C(C)(C)O)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C
> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/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/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1
> <INCHI_KEY>
BWFQMABKLLTETH-YGQRWWDYSA-N
> <FORMULA>
C27H42O4
> <MOLECULAR_WEIGHT>
430.629
> <EXACT_MASS>
430.308309832
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
73
> <JCHEM_AVERAGE_POLARIZABILITY>
51.26898426424415
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
> <ALOGPS_LOGP>
4.45
> <JCHEM_LOGP>
3.839365095333334
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.442601947317538
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.48633950941074
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
127.07169999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.11e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
24-kdhvd3
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01017
> <GENERIC_NAME>
1alpha,25-Dihydroxy-24-oxocholecalciferol
$$$$