1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane

C29H57NO2 — CID 167482394

About 1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane

1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane (PubChem CID 167482394) has the molecular formula C29H57NO2 and a molecular weight of 451.78 g/mol. Its IUPAC name is 1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane.

Molecular Properties

• Compound Name: 1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane
• PubChem CID: 167482394
• Molecular Formula: C29H57NO2
• Molecular Weight: 451.78 g/mol
• Exact Mass: 451.44
• IUPAC Name: 1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane
• SMILES: CC.CC.CC.CC(=O)[C@H]1CCC2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)C3C(N(C)C)C[C@@]21C
• InChI: InChI=1S/C23H39NO2.3C2H6/c1-14(25)18-8-9-19-17-7-6-15-12-16(26)10-11-22(15,2)21(17)20(24(4)5)13-23(18,19)3;3*1-2/h15-21,26H,6-13H2,1-5H3;3*1-2H3/t15?,16-,17+,18-,19?,20?,21?,22+,23-;;;/m1.../s1
• InChIKey: RWSFVNGPGIOMFT-UETSSAJXSA-N
• XLogP: 7.21
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.78
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane?

The IUPAC name of 1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane (CID 167482394) is 1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane.

What is the SMILES notation for 1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane?

The canonical SMILES for 1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane is CC.CC.CC.CC(=O)[C@H]1CCC2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)C3C(N(C)C)C[C@@]21C.

What is the InChIKey of 1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane?

The InChIKey is RWSFVNGPGIOMFT-UETSSAJXSA-N. The full InChI is InChI=1S/C23H39NO2.3C2H6/c1-14(25)18-8-9-19-17-7-6-15-12-16(26)10-11-22(15,2)21(17)20(24(4)5)13-23(18,19)3;3*1-2/h15-21,26H,6-13H2,1-5H3;3*1-2H3/t15?,16-,17+,18-,19?,20?,21?,22+,23-;;;/m1.../s1.

What are the key properties of 1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane?

1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane has a molecular weight of 451.78 g/mol, XLogP of 7.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane is sourced from PubChem (CID 167482394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).