(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C32H41NO2 — CID 129304879

About (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304879) has the molecular formula C32H41NO2 and a molecular weight of 471.69 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 129304879
• Molecular Formula: C32H41NO2
• Molecular Weight: 471.69 g/mol
• Exact Mass: 471.31
• IUPAC Name: (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCNc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C32H41NO2/c1-6-33-23-10-7-21(8-11-23)27-20-31(5)28(15-16-32(31,35)18-17-30(2,3)4)26-13-9-22-19-24(34)12-14-25(22)29(26)27/h7-8,10-11,19,26-28,33,35H,6,9,12-16,20H2,1-5H3/t26-,27+,28-,31-,32+/m0/s1
• InChIKey: FYYIYIQUPOZAIV-SSKMXYOESA-N
• XLogP: 6.80
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.69
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304879) is (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CCNc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is FYYIYIQUPOZAIV-SSKMXYOESA-N. The full InChI is InChI=1S/C32H41NO2/c1-6-33-23-10-7-21(8-11-23)27-20-31(5)28(15-16-32(31,35)18-17-30(2,3)4)26-13-9-22-19-24(34)12-14-25(22)29(26)27/h7-8,10-11,19,26-28,33,35H,6,9,12-16,20H2,1-5H3/t26-,27+,28-,31-,32+/m0/s1.

What are the key properties of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 471.69 g/mol, XLogP of 6.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-(ethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).