5a-Tetrahydrocorticosterone.mol
Mrv0541 02231218322D
29 32 0 0 0 0 999 V2000
-2.3522 -1.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3522 -0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 -0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 -1.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -1.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2088 -1.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -0.6052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2201 -0.1927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0048 -0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4897 0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0048 0.8872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2597 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6763 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 0.6323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2201 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2088 0.6323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2088 -0.1927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9233 -0.6052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9233 0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 1.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8795 2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 1.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0667 -1.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -2.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2088 -1.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 0.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 -1.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
1 4 1 0 0 0 0
4 5 1 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 1 0 0 0
13 14 1 0 0 0 0
12 15 1 0 0 0 0
9 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
8 19 1 0 0 0 0
19 20 1 0 0 0 0
3 20 1 0 0 0 0
5 20 1 0 0 0 0
20 21 1 1 0 0 0
13 22 2 0 0 0 0
14 23 1 0 0 0 0
18 24 1 1 0 0 0
1 25 1 6 0 0 0
5 26 1 6 0 0 0
19 27 1 6 0 0 0
8 28 1 1 0 0 0
9 29 1 6 0 0 0
M END
> <DATABASE_ID>
FDB022053
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17-,19+,20-,21-/m0/s1
> <INCHI_KEY>
RHQQHZQUAMFINJ-NZTKVECHSA-N
> <FORMULA>
C21H34O4
> <MOLECULAR_WEIGHT>
350.4923
> <EXACT_MASS>
350.245709576
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
40.16321125147443
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[(1S,2S,5R,7S,10S,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethan-1-one
> <ALOGPS_LOGP>
2.07
> <JCHEM_LOGP>
1.8609250909999995
> <ALOGPS_LOGS>
-3.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.29639545517264
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864724749113215
> <JCHEM_PKA_STRONGEST_BASIC>
-0.2504199529494925
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
96.20139999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.20e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
allotetrahydrocorticosterone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022053
> <GENERIC_NAME>
5a-Tetrahydrocorticosterone
$$$$