(6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene

C26H46OS — CID 145090202

About (6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene

(6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 145090202) has the molecular formula C26H46OS and a molecular weight of 406.72 g/mol. Its IUPAC name is (6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
• PubChem CID: 145090202
• Molecular Formula: C26H46OS
• Molecular Weight: 406.72 g/mol
• Exact Mass: 406.33
• IUPAC Name: (6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
• SMILES: CC[C@H]1CC2C3CCC(C)(CCCCSO)C3(C)CC[C@@H]2C2(C)CCCCC12
• InChI: InChI=1S/C26H46OS/c1-5-19-18-20-22(25(3)14-7-6-10-21(19)25)12-16-26(4)23(20)11-15-24(26,2)13-8-9-17-28-27/h19-23,27H,5-18H2,1-4H3/t19-,20?,21?,22-,23?,24?,25?,26?/m0/s1
• InChIKey: AGTIQWBVTOLHJA-USHMUBFTSA-N
• XLogP: 8.44
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.72
LogP ≤ 5	8.44
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?

The IUPAC name of (6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene (CID 145090202) is (6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene is CC[C@H]1CC2C3CCC(C)(CCCCSO)C3(C)CC[C@@H]2C2(C)CCCCC12.

What is the InChIKey of (6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?

The InChIKey is AGTIQWBVTOLHJA-USHMUBFTSA-N. The full InChI is InChI=1S/C26H46OS/c1-5-19-18-20-22(25(3)14-7-6-10-21(19)25)12-16-26(4)23(20)11-15-24(26,2)13-8-9-17-28-27/h19-23,27H,5-18H2,1-4H3/t19-,20?,21?,22-,23?,24?,25?,26?/m0/s1.

What are the key properties of (6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?

(6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 406.72 g/mol, XLogP of 8.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-6-ethyl-17-(4-hydroxysulfanylbutyl)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 145090202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).