ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane

C25H46O2 — CID 171642652

About ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane

ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane (PubChem CID 171642652) has the molecular formula C25H46O2 and a molecular weight of 378.64 g/mol. Its IUPAC name is ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane.

Molecular Properties

• Compound Name: ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane
• PubChem CID: 171642652
• Molecular Formula: C25H46O2
• Molecular Weight: 378.64 g/mol
• Exact Mass: 378.35
• IUPAC Name: ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane
• SMILES: C.CC.CC(O)CC1CCC2[C@@H]3CCC4CC(=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C22H36O2.C2H6.CH4/c1-14(23)12-15-5-7-19-18-6-4-16-13-17(24)8-10-21(16,2)20(18)9-11-22(15,19)3;1-2;/h14-16,18-20,23H,4-13H2,1-3H3;1-2H3;1H4/t14?,15?,16?,18-,19?,20?,21?,22?;;/m0../s1
• InChIKey: ZFOYVIRNPLKPQT-WDPPMXPFSA-N
• XLogP: 6.65
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.64
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane (CID 171642652) is ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane.

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

The canonical SMILES for ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane is C.CC.CC(O)CC1CCC2[C@@H]3CCC4CC(=O)CCC4(C)C3CCC12C.

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

The InChIKey is ZFOYVIRNPLKPQT-WDPPMXPFSA-N. The full InChI is InChI=1S/C22H36O2.C2H6.CH4/c1-14(23)12-15-5-7-19-18-6-4-16-13-17(24)8-10-21(16,2)20(18)9-11-22(15,19)3;1-2;/h14-16,18-20,23H,4-13H2,1-3H3;1-2H3;1H4/t14?,15?,16?,18-,19?,20?,21?,22?;;/m0../s1.

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

ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane has a molecular weight of 378.64 g/mol, XLogP of 6.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(8S)-17-(2-hydroxypropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane is sourced from PubChem (CID 171642652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).