17a-Estradiol.mol
Mrv1652304202019422D
23 26 0 0 0 0 999 V2000
-2.0637 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3492 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3492 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -0.5198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5086 -0.1073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2933 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2933 0.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5482 1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 0.7177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5086 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -0.1073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6348 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 0.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
3 4 2 0 0 0 0
1 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 6 0 0 0
13 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
9 19 1 0 0 0 0
19 20 1 0 0 0 0
4 20 1 0 0 0 0
6 20 2 0 0 0 0
19 21 1 6 0 0 0
9 22 1 1 0 0 0
10 23 1 6 0 0 0
M END
> <DATABASE_ID>
LMDB00775
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
> <INCHI_KEY>
VOXZDWNPVJITMN-SFFUCWETSA-N
> <FORMULA>
C18H24O2
> <MOLECULAR_WEIGHT>
272.382
> <EXACT_MASS>
272.177630012
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
31.927942457761795
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,10R,11S,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol
> <ALOGPS_LOGP>
3.57
> <JCHEM_LOGP>
3.745501328333334
> <ALOGPS_LOGS>
-4.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.37769223665565
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060716263132
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974156894889
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
79.90469999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.13e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00775
> <GENERIC_NAME>
17alpha-Estradiol
$$$$