ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C32H62O2 — CID 144728844

About ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 144728844) has the molecular formula C32H62O2 and a molecular weight of 478.85 g/mol. Its IUPAC name is ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 144728844
• Molecular Formula: C32H62O2
• Molecular Weight: 478.85 g/mol
• Exact Mass: 478.47
• IUPAC Name: ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC.CC.CC.CC[C@H](O)CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C26H44O2.3C2H6/c1-5-20(27)8-6-7-18-10-12-22-21-11-9-19-17-24(2,28)15-16-26(19,4)23(21)13-14-25(18,22)3;3*1-2/h9,18,20-23,27-28H,5-8,10-17H2,1-4H3;3*1-2H3/t18-,20-,21-,22-,23?,24-,25+,26-;;;/m0.../s1
• InChIKey: USAZOZFYSMPUTI-WAKAYUOUSA-N
• XLogP: 9.34
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.85
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 144728844) is ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC.CC.CC.CC[C@H](O)CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is USAZOZFYSMPUTI-WAKAYUOUSA-N. The full InChI is InChI=1S/C26H44O2.3C2H6/c1-5-20(27)8-6-7-18-10-12-22-21-11-9-19-17-24(2,28)15-16-26(19,4)23(21)13-14-25(18,22)3;3*1-2/h9,18,20-23,27-28H,5-8,10-17H2,1-4H3;3*1-2H3/t18-,20-,21-,22-,23?,24-,25+,26-;;;/m0.../s1.

What are the key properties of ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 478.85 g/mol, XLogP of 9.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 144728844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).