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

C35H45NO2 — CID 129304729

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

(8S,11R,13S,14S,17S)-11-[4-[cyclopropylmethyl(methyl)amino]phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304729) has the molecular formula C35H45NO2 and a molecular weight of 511.75 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-[4-[cyclopropylmethyl(methyl)amino]phenyl]-17-(3,3-dimethylbut-1-ynyl)-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)-11-[4-[cyclopropylmethyl(methyl)amino]phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 129304729
• Molecular Formula: C35H45NO2
• Molecular Weight: 511.75 g/mol
• Exact Mass: 511.35
• IUPAC Name: (8S,11R,13S,14S,17S)-11-[4-[cyclopropylmethyl(methyl)amino]phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CN(CC1CC1)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/C35H45NO2/c1-33(2,3)18-19-35(38)17-16-31-29-14-10-25-20-27(37)13-15-28(25)32(29)30(21-34(31,35)4)24-8-11-26(12-9-24)36(5)22-23-6-7-23/h8-9,11-12,20,23,29-31,38H,6-7,10,13-17,21-22H2,1-5H3/t29-,30+,31-,34-,35+/m0/s1
• InChIKey: ZLSDAYFPVNKDPW-SESXGGOLSA-N
• XLogP: 7.21
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.75
LogP ≤ 5	7.21
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)-11-[4-[cyclopropylmethyl(methyl)amino]phenyl]-17-(3,3-dimethylbut-1-ynyl)-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)-11-[4-[cyclopropylmethyl(methyl)amino]phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304729) is (8S,11R,13S,14S,17S)-11-[4-[cyclopropylmethyl(methyl)amino]phenyl]-17-(3,3-dimethylbut-1-ynyl)-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)-11-[4-[cyclopropylmethyl(methyl)amino]phenyl]-17-(3,3-dimethylbut-1-ynyl)-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)-11-[4-[cyclopropylmethyl(methyl)amino]phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(CC1CC1)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)-11-[4-[cyclopropylmethyl(methyl)amino]phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is ZLSDAYFPVNKDPW-SESXGGOLSA-N. The full InChI is InChI=1S/C35H45NO2/c1-33(2,3)18-19-35(38)17-16-31-29-14-10-25-20-27(37)13-15-28(25)32(29)30(21-34(31,35)4)24-8-11-26(12-9-24)36(5)22-23-6-7-23/h8-9,11-12,20,23,29-31,38H,6-7,10,13-17,21-22H2,1-5H3/t29-,30+,31-,34-,35+/m0/s1.

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

(8S,11R,13S,14S,17S)-11-[4-[cyclopropylmethyl(methyl)amino]phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 511.75 g/mol, XLogP of 7.21, 4 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)-11-[4-[cyclopropylmethyl(methyl)amino]phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).