(13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C34H35NO5S — CID 10281458

About (13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10281458) has the molecular formula C34H35NO5S and a molecular weight of 569.72 g/mol. Its IUPAC name is (13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 10281458
• Molecular Formula: C34H35NO5S
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.22
• IUPAC Name: (13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CC(c3ccc(/C=N/O)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C#Cc1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C34H35NO5S/c1-33-20-30(24-7-3-23(4-8-24)21-35-38)32-28-14-10-26(36)19-25(28)9-13-29(32)31(33)16-18-34(33,37)17-15-22-5-11-27(12-6-22)41(2,39)40/h3-8,11-12,19,21,29-31,37-38H,9-10,13-14,16,18,20H2,1-2H3/b35-21+/t29?,30?,31?,33-,34-/m0/s1
• InChIKey: MUDUVNQVENBKLP-BZMVJUALSA-N
• XLogP: 5.58
• TPSA: 104.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 10281458) is (13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC(c3ccc(/C=N/O)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C#Cc1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of (13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is MUDUVNQVENBKLP-BZMVJUALSA-N. The full InChI is InChI=1S/C34H35NO5S/c1-33-20-30(24-7-3-23(4-8-24)21-35-38)32-28-14-10-26(36)19-25(28)9-13-29(32)31(33)16-18-34(33,37)17-15-22-5-11-27(12-6-22)41(2,39)40/h3-8,11-12,19,21,29-31,37-38H,9-10,13-14,16,18,20H2,1-2H3/b35-21+/t29?,30?,31?,33-,34-/m0/s1.

What are the key properties of (13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 569.72 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10281458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).