(3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H44OS — CID 145230521

About (3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145230521) has the molecular formula C26H44OS and a molecular weight of 404.70 g/mol. Its IUPAC name is (3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 145230521
• Molecular Formula: C26H44OS
• Molecular Weight: 404.70 g/mol
• Exact Mass: 404.31
• IUPAC Name: (3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCSCCCCC[C@H]1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C26H44OS/c1-4-28-17-7-5-6-8-19-10-12-23-22-11-9-20-18-21(27)13-15-26(20,3)24(22)14-16-25(19,23)2/h9,19,21-24,27H,4-8,10-18H2,1-3H3/t19-,21-,22?,23?,24?,25?,26?/m0/s1
• InChIKey: QWCIDPBKOKBWSV-HYMBNGDHSA-N
• XLogP: 7.24
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.70
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145230521) is (3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCSCCCCC[C@H]1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC21C.

What is the InChIKey of (3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is QWCIDPBKOKBWSV-HYMBNGDHSA-N. The full InChI is InChI=1S/C26H44OS/c1-4-28-17-7-5-6-8-19-10-12-23-22-11-9-20-18-21(27)13-15-26(20,3)24(22)14-16-25(19,23)2/h9,19,21-24,27H,4-8,10-18H2,1-3H3/t19-,21-,22?,23?,24?,25?,26?/m0/s1.

What are the key properties of (3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 404.70 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,17S)-17-(5-ethylsulfanylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145230521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).