(8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C25H44N2O — CID 54278837

About (8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 54278837) has the molecular formula C25H44N2O and a molecular weight of 388.64 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 54278837
• Molecular Formula: C25H44N2O
• Molecular Weight: 388.64 g/mol
• Exact Mass: 388.35
• IUPAC Name: (8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CN(C)CCCN(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H44N2O/c1-24-13-11-19(28)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)27(5)16-6-15-26(3)4/h18,20-23H,6-17H2,1-5H3/t18?,20-,21-,22-,23-,24-,25-/m0/s1
• InChIKey: RPIRAKHOJJRCJU-WXQKVPGOSA-N
• XLogP: 4.85
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 54278837) is (8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CN(C)CCCN(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is RPIRAKHOJJRCJU-WXQKVPGOSA-N. The full InChI is InChI=1S/C25H44N2O/c1-24-13-11-19(28)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)27(5)16-6-15-26(3)4/h18,20-23H,6-17H2,1-5H3/t18?,20-,21-,22-,23-,24-,25-/m0/s1.

What are the key properties of (8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

(8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 388.64 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13S,14S,17S)-17-[3-(dimethylamino)propyl-methylamino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 54278837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).