(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C27H31N3O4S — CID 57398362

IUPAC(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2[nH]1
InChIInChI=1S/C27H31N3O4S/c1-25-9-7-16(31)12-15(25)5-6-17-18-8-10-27(34,26(18,2)13-20(32)22(17)25)21(33)14-35-24-29-19-4-3-11-28-23(19)30-24/h3-4,7,9,11-12,17-18,20,22,32,34H,5-6,8,10,13-14H2,1-2H3,(H,28,29,30)/t17-,18-,20-,22+,25-,26-,27-/m0/s1
InChIKeyYNFRIRMCYNHRNW-PSXVKEBESA-N
MW493.63 g/mol
LogP3.63
Rot. Bonds4

About (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-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)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 57398362) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-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)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID57398362
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2[nH]1
InChIInChI=1S/C27H31N3O4S/c1-25-9-7-16(31)12-15(25)5-6-17-18-8-10-27(34,26(18,2)13-20(32)22(17)25)21(33)14-35-24-29-19-4-3-11-28-23(19)30-24/h3-4,7,9,11-12,17-18,20,22,32,34H,5-6,8,10,13-14H2,1-2H3,(H,28,29,30)/t17-,18-,20-,22+,25-,26-,27-/m0/s1
InChIKeyYNFRIRMCYNHRNW-PSXVKEBESA-N
XLogP3.63
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-10,13-dimethyl-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,17R)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-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)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 57398362) is (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-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)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-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)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2[nH]1.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is YNFRIRMCYNHRNW-PSXVKEBESA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-25-9-7-16(31)12-15(25)5-6-17-18-8-10-27(34,26(18,2)13-20(32)22(17)25)21(33)14-35-24-29-19-4-3-11-28-23(19)30-24/h3-4,7,9,11-12,17-18,20,22,32,34H,5-6,8,10,13-14H2,1-2H3,(H,28,29,30)/t17-,18-,20-,22+,25-,26-,27-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-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)-11,17-dihydroxy-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 493.63 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 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-17-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57398362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).