[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

C33H50N2O3 — CID 11249447

About [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate (PubChem CID 11249447) has the molecular formula C33H50N2O3 and a molecular weight of 522.77 g/mol. Its IUPAC name is [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
• PubChem CID: 11249447
• Molecular Formula: C33H50N2O3
• Molecular Weight: 522.77 g/mol
• Exact Mass: 522.38
• IUPAC Name: [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@@H](N(C)C(=O)c2ccccc2)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
• InChI: InChI=1S/C33H50N2O3/c1-21(34(5)6)25-15-16-26-24-13-14-28-30(38-22(2)36)29(35(7)31(37)23-11-9-8-10-12-23)18-20-33(28,4)27(24)17-19-32(25,26)3/h8-12,21,24-30H,13-20H2,1-7H3/t21-,24-,25+,26-,27-,28-,29-,30+,32+,33+/m0/s1
• InChIKey: ZQUSGHWWSCAMAR-RWBMJKMJSA-N
• XLogP: 6.28
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.77
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate (CID 11249447) is [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate.

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

The canonical SMILES for [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate is CC(=O)O[C@H]1[C@@H](N(C)C(=O)c2ccccc2)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12.

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

The InChIKey is ZQUSGHWWSCAMAR-RWBMJKMJSA-N. The full InChI is InChI=1S/C33H50N2O3/c1-21(34(5)6)25-15-16-26-24-13-14-28-30(38-22(2)36)29(35(7)31(37)23-11-9-8-10-12-23)18-20-33(28,4)27(24)17-19-32(25,26)3/h8-12,21,24-30H,13-20H2,1-7H3/t21-,24-,25+,26-,27-,28-,29-,30+,32+,33+/m0/s1.

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

[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate has a molecular weight of 522.77 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate is sourced from PubChem (CID 11249447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).