(8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C29H34N2O4S — CID 57403554

IUPAC(8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C29H34N2O4S/c1-16-12-20-19-9-8-17-13-18(32)10-11-27(17,2)25(19)23(33)14-28(20,3)29(16,35)24(34)15-36-26-30-21-6-4-5-7-22(21)31-26/h4-7,10-11,13,16,19-20,23,25,33,35H,8-9,12,14-15H2,1-3H3,(H,30,31)/t16-,19+,20+,23+,25-,27+,28+,29+/m1/s1
InChIKeySFHMKJAKPOQIRZ-ZLTCDQTRSA-N
MW506.67 g/mol
LogP4.48
Rot. Bonds4

About (8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 57403554) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-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,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID57403554
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC Name(8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C29H34N2O4S/c1-16-12-20-19-9-8-17-13-18(32)10-11-27(17,2)25(19)23(33)14-28(20,3)29(16,35)24(34)15-36-26-30-21-6-4-5-7-22(21)31-26/h4-7,10-11,13,16,19-20,23,25,33,35H,8-9,12,14-15H2,1-3H3,(H,30,31)/t16-,19+,20+,23+,25-,27+,28+,29+/m1/s1
InChIKeySFHMKJAKPOQIRZ-ZLTCDQTRSA-N
XLogP4.48
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-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,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 57403554) is (8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-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,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-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,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is SFHMKJAKPOQIRZ-ZLTCDQTRSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-16-12-20-19-9-8-17-13-18(32)10-11-27(17,2)25(19)23(33)14-28(20,3)29(16,35)24(34)15-36-26-30-21-6-4-5-7-22(21)31-26/h4-7,10-11,13,16,19-20,23,25,33,35H,8-9,12,14-15H2,1-3H3,(H,30,31)/t16-,19+,20+,23+,25-,27+,28+,29+/m1/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-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 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57403554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).