(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C29H34N2O4S — CID 57403536

IUPAC(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIInChI=1S/C29H34N2O4S/c1-27-12-10-18(32)14-17(27)8-9-19-20-11-13-29(35,28(20,2)15-23(33)25(19)27)24(34)16-36-26-30-21-6-4-5-7-22(21)31(26)3/h4-7,10,12,14,19-20,23,25,33,35H,8-9,11,13,15-16H2,1-3H3/t19-,20-,23-,25+,27-,28-,29-/m0/s1
InChIKeyCRJJIECNFFXCPM-AVKOWRSVSA-N
MW506.67 g/mol
LogP4.24
Rot. Bonds4

About (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 57403536) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID57403536
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC Name(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIInChI=1S/C29H34N2O4S/c1-27-12-10-18(32)14-17(27)8-9-19-20-11-13-29(35,28(20,2)15-23(33)25(19)27)24(34)16-36-26-30-21-6-4-5-7-22(21)31(26)3/h4-7,10,12,14,19-20,23,25,33,35H,8-9,11,13,15-16H2,1-3H3/t19-,20-,23-,25+,27-,28-,29-/m0/s1
InChIKeyCRJJIECNFFXCPM-AVKOWRSVSA-N
XLogP4.24
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 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

1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 75304737
1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 70819735
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 58362738
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 163079366
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710667
11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3802011
17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 53395215
potassium;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydride
CID 175553259
(17R)-17-[2-(2,4-dichlorophenyl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 158234282
acetic acid;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 66579016
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpiperazin-1-yl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 58362946

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 57403536) is (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is CRJJIECNFFXCPM-AVKOWRSVSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-27-12-10-18(32)14-17(27)8-9-19-20-11-13-29(35,28(20,2)15-23(33)25(19)27)24(34)16-36-26-30-21-6-4-5-7-22(21)31(26)3/h4-7,10,12,14,19-20,23,25,33,35H,8-9,11,13,15-16H2,1-3H3/t19-,20-,23-,25+,27-,28-,29-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 506.67 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57403536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).