(7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol

C24H27BrO3S — CID 53323081

IUPAC(7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C(O)[C@@H](Sc4ccc(Br)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C24H27BrO3S/c1-24-11-10-17-16-7-4-14(26)12-18(16)22(28)23(21(17)19(24)8-9-20(24)27)29-15-5-2-13(25)3-6-15/h2-7,12,17,19-23,26-28H,8-11H2,1H3/t17-,19+,20+,21-,22?,23+,24+/m1/s1
InChIKeyXEKKTAYAEIHJEA-IFDMWSDSSA-N
MW475.45 g/mol
LogP5.63
Rot. Bonds2

About (7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol

(7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol (PubChem CID 53323081) has the molecular formula C24H27BrO3S and a molecular weight of 475.45 g/mol. Its IUPAC name is (7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol.

Molecular Properties

Compound Name(7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
PubChem CID53323081
Molecular FormulaC24H27BrO3S
Molecular Weight475.45 g/mol
Exact Mass474.09
IUPAC Name(7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C(O)[C@@H](Sc4ccc(Br)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C24H27BrO3S/c1-24-11-10-17-16-7-4-14(26)12-18(16)22(28)23(21(17)19(24)8-9-20(24)27)29-15-5-2-13(25)3-6-15/h2-7,12,17,19-23,26-28H,8-11H2,1H3/t17-,19+,20+,21-,22?,23+,24+/m1/s1
InChIKeyXEKKTAYAEIHJEA-IFDMWSDSSA-N
XLogP5.63
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(7R,8R,9S,13S,14S,17S)-13-methyl-7-(4-methylsulfanylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67897740
N-butyl-N-methyl-11-[[(6R,7S,8R,9S,13S,14S,17S)-3,6,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]undecanamide
CID 15543008
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 159579931
3-[[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid
CID 146159119
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(7R,8R,9S,13S,14S,17S)-13-methyl-7-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10662947
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol?
The IUPAC name of (7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol (CID 53323081) is (7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol.
What is the SMILES notation for (7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol?
The canonical SMILES for (7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol is C[C@]12CC[C@@H]3c4ccc(O)cc4C(O)[C@@H](Sc4ccc(Br)cc4)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol?
The InChIKey is XEKKTAYAEIHJEA-IFDMWSDSSA-N. The full InChI is InChI=1S/C24H27BrO3S/c1-24-11-10-17-16-7-4-14(26)12-18(16)22(28)23(21(17)19(24)8-9-20(24)27)29-15-5-2-13(25)3-6-15/h2-7,12,17,19-23,26-28H,8-11H2,1H3/t17-,19+,20+,21-,22?,23+,24+/m1/s1.
What are the key properties of (7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol?
(7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol has a molecular weight of 475.45 g/mol, XLogP of 5.63, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,13S,14S,17S)-7-(4-bromophenyl)sulfanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol is sourced from PubChem (CID 53323081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).