ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C25H44O — CID 142858892

About ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 142858892) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 142858892
• Molecular Formula: C25H44O
• Molecular Weight: 360.63 g/mol
• Exact Mass: 360.34
• IUPAC Name: ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
• SMILES: C=C1CC2(CC)[C@@H](CC[C@]2(C)O)C2CCC3=CCCCC3[C@@H]12.CC.CC
• InChI: InChI=1S/C21H32O.2C2H6/c1-4-21-13-14(2)19-16-8-6-5-7-15(16)9-10-17(19)18(21)11-12-20(21,3)22;2*1-2/h7,16-19,22H,2,4-6,8-13H2,1,3H3;2*1-2H3/t16?,17?,18-,19+,20-,21?;;/m0../s1
• InChIKey: NDHKHBLHWRHJHH-UBWBIGRESA-N
• XLogP: 7.31
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.63
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 142858892) is ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is C=C1CC2(CC)[C@@H](CC[C@]2(C)O)C2CCC3=CCCCC3[C@@H]12.CC.CC.

What is the InChIKey of ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is NDHKHBLHWRHJHH-UBWBIGRESA-N. The full InChI is InChI=1S/C21H32O.2C2H6/c1-4-21-13-14(2)19-16-8-6-5-7-15(16)9-10-17(19)18(21)11-12-20(21,3)22;2*1-2/h7,16-19,22H,2,4-6,8-13H2,1,3H3;2*1-2H3/t16?,17?,18-,19+,20-,21?;;/m0../s1.

What are the key properties of ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 360.63 g/mol, XLogP of 7.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(9S,14S,17S)-13-ethyl-17-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 142858892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).