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

C33H43NO2 — CID 129304883

About (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-[ethyl(methyl)amino]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-[ethyl(methyl)amino]phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304883) has the molecular formula C33H43NO2 and a molecular weight of 485.71 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-[ethyl(methyl)amino]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-[ethyl(methyl)amino]phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 129304883
• Molecular Formula: C33H43NO2
• Molecular Weight: 485.71 g/mol
• Exact Mass: 485.33
• IUPAC Name: (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-[ethyl(methyl)amino]phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCN(C)c1ccc([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/C33H43NO2/c1-7-34(6)24-11-8-22(9-12-24)28-21-32(5)29(16-17-33(32,36)19-18-31(2,3)4)27-14-10-23-20-25(35)13-15-26(23)30(27)28/h8-9,11-12,20,27-29,36H,7,10,13-17,21H2,1-6H3/t27-,28+,29-,32-,33+/m0/s1
• InChIKey: DOSKJMGZCCAOTF-QXQSKMGUSA-N
• XLogP: 6.82
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.71
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304883) is (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CCN(C)c1ccc([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-[ethyl(methyl)amino]phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is DOSKJMGZCCAOTF-QXQSKMGUSA-N. The full InChI is InChI=1S/C33H43NO2/c1-7-34(6)24-11-8-22(9-12-24)28-21-32(5)29(16-17-33(32,36)19-18-31(2,3)4)27-14-10-23-20-25(35)13-15-26(23)30(27)28/h8-9,11-12,20,27-29,36H,7,10,13-17,21H2,1-6H3/t27-,28+,29-,32-,33+/m0/s1.

What are the key properties of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-[4-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 485.71 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 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-[ethyl(methyl)amino]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 129304883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).