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

C30H36N2O4S — CID 57396585

IUPAC(8S,9S,10R,11S,13S,14S,17R)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCn1c(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/C30H36N2O4S/c1-4-32-23-8-6-5-7-22(23)31-27(32)37-17-25(35)30(36)14-12-21-20-10-9-18-15-19(33)11-13-28(18,2)26(20)24(34)16-29(21,30)3/h5-8,11,13,15,20-21,24,26,34,36H,4,9-10,12,14,16-17H2,1-3H3/t20-,21-,24-,26+,28-,29-,30-/m0/s1
InChIKeyMEZDHDTXUQZPBI-TZRXZVNOSA-N
MW520.70 g/mol
LogP4.73
Rot. Bonds5

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

(8S,9S,10R,11S,13S,14S,17R)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 57396585) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-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)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID57396585
Molecular FormulaC30H36N2O4S
Molecular Weight520.70 g/mol
Exact Mass520.24
IUPAC Name(8S,9S,10R,11S,13S,14S,17R)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCn1c(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/C30H36N2O4S/c1-4-32-23-8-6-5-7-22(23)31-27(32)37-17-25(35)30(36)14-12-21-20-10-9-18-15-19(33)11-13-28(18,2)26(20)24(34)16-29(21,30)3/h5-8,11,13,15,20-21,24,26,34,36H,4,9-10,12,14,16-17H2,1-3H3/t20-,21-,24-,26+,28-,29-,30-/m0/s1
InChIKeyMEZDHDTXUQZPBI-TZRXZVNOSA-N
XLogP4.73
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-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)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 57396585) is (8S,9S,10R,11S,13S,14S,17R)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-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)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-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)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CCn1c(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)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is MEZDHDTXUQZPBI-TZRXZVNOSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-4-32-23-8-6-5-7-22(23)31-27(32)37-17-25(35)30(36)14-12-21-20-10-9-18-15-19(33)11-13-28(18,2)26(20)24(34)16-29(21,30)3/h5-8,11,13,15,20-21,24,26,34,36H,4,9-10,12,14,16-17H2,1-3H3/t20-,21-,24-,26+,28-,29-,30-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17R)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,17R)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 520.70 g/mol, XLogP of 4.73, 5 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)-17-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57396585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).