Untitled Document-2
Mrv0541 02231220352D
29 32 0 0 0 0 999 V2000
-2.7557 -1.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7557 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0412 -0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 -2.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0412 -2.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 -1.6278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6123 -2.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 -1.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 -0.8028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8167 -0.3903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6013 -0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0862 0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 0.6897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8167 0.4347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8167 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6123 0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6123 -0.3903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3268 -0.8028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3268 0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 1.6458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4917 2.4528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 0.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8562 1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 1.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 -2.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6123 -1.2153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 0.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 -1.2153 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 2 0 0 0 0
1 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 0 0 0 0
13 14 1 0 0 0 0
10 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
9 18 1 0 0 0 0
18 19 1 0 0 0 0
3 19 1 0 0 0 0
6 19 1 0 0 0 0
19 20 1 1 0 0 0
21 22 2 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
13 24 1 1 0 0 0
6 26 1 6 0 0 0
18 27 1 6 0 0 0
9 28 1 1 0 0 0
10 29 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023873
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12,14-17H,3-11H2,1-2H3,(H,21,22,23)/t12-,14-,15-,16-,17-,18-,19-/m0/s1
> <INCHI_KEY>
KYVPWJSGFKNNLD-ABEVXSGRSA-N
> <FORMULA>
C19H30O5S
> <MOLECULAR_WEIGHT>
370.504
> <EXACT_MASS>
370.18139476
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
40.40638560465992
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]oxidanesulfonic acid
> <ALOGPS_LOGP>
0.27
> <JCHEM_LOGP>
3.4662434006666665
> <ALOGPS_LOGS>
-4.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2716174889906044
> <JCHEM_PKA_STRONGEST_BASIC>
-7.352809112126309
> <JCHEM_POLAR_SURFACE_AREA>
80.67
> <JCHEM_REFRACTIVITY>
93.59489999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5α-dihydrotestosterone sulfate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023873
> <GENERIC_NAME>
5a-Dihydrotestosterone sulfate
$$$$