(8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C29H36O3S — CID 70636912

About (8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70636912) has the molecular formula C29H36O3S and a molecular weight of 464.67 g/mol. Its IUPAC name is (8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 70636912
• Molecular Formula: C29H36O3S
• Molecular Weight: 464.67 g/mol
• Exact Mass: 464.24
• IUPAC Name: (8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: COC(CS(=O)c1ccccc1)=C1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C
• InChI: InChI=1S/C29H36O3S/c1-19-16-25-23-11-10-20-17-21(30)12-14-28(20,2)24(23)13-15-29(25,3)27(19)26(32-4)18-33(31)22-8-6-5-7-9-22/h5-9,13,17,19,23,25H,10-12,14-16,18H2,1-4H3/t19-,23-,25+,28+,29+,33?/m1/s1
• InChIKey: RNYSSZFANKSVCO-ACKFPOQASA-N
• XLogP: 6.39
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.67
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70636912) is (8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is COC(CS(=O)c1ccccc1)=C1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C.

What is the InChIKey of (8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is RNYSSZFANKSVCO-ACKFPOQASA-N. The full InChI is InChI=1S/C29H36O3S/c1-19-16-25-23-11-10-20-17-21(30)12-14-28(20,2)24(23)13-15-29(25,3)27(19)26(32-4)18-33(31)22-8-6-5-7-9-22/h5-9,13,17,19,23,25H,10-12,14-16,18H2,1-4H3/t19-,23-,25+,28+,29+,33?/m1/s1.

What are the key properties of (8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?

(8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 464.67 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70636912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).