10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C27H42O2S — CID 142025714

About 10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 142025714) has the molecular formula C27H42O2S and a molecular weight of 430.70 g/mol. Its IUPAC name is 10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 142025714
• Molecular Formula: C27H42O2S
• Molecular Weight: 430.70 g/mol
• Exact Mass: 430.29
• IUPAC Name: 10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(=S)CC(=O)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H42O2S/c1-17(5-7-20(28)15-18(2)30)23-9-10-24-22-8-6-19-16-21(29)11-13-26(19,3)25(22)12-14-27(23,24)4/h17,19,22-25H,5-16H2,1-4H3
• InChIKey: GITKLYITSLTHQC-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 34.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.70
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 142025714) is 10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC(=S)CC(=O)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C.

What is the InChIKey of 10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is GITKLYITSLTHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2S/c1-17(5-7-20(28)15-18(2)30)23-9-10-24-22-8-6-19-16-21(29)11-13-26(19,3)25(22)12-14-27(23,24)4/h17,19,22-25H,5-16H2,1-4H3.

What are the key properties of 10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 430.70 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(5-oxo-7-sulfanylideneoctan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142025714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).