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

C27H47N — CID 54307306

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

2-[(1S)-1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine (PubChem CID 54307306) has the molecular formula C27H47N and a molecular weight of 385.68 g/mol. Its IUPAC name is 2-[(1S)-1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine.

Molecular Properties

• Compound Name: 2-[(1S)-1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine
• PubChem CID: 54307306
• Molecular Formula: C27H47N
• Molecular Weight: 385.68 g/mol
• Exact Mass: 385.37
• IUPAC Name: 2-[(1S)-1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine
• SMILES: CC1CCC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)NC1
• InChI: InChI=1S/C27H47N/c1-18-8-13-25(28-17-18)19(2)22-11-12-23-21-10-9-20-7-5-6-15-26(20,3)24(21)14-16-27(22,23)4/h18-25,28H,5-17H2,1-4H3/t18?,19-,20?,21-,22+,23-,24-,25?,26-,27+/m0/s1
• InChIKey: SIKTYRIFFQRPRA-IPQMSHJVSA-N
• XLogP: 7.06
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.68
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine (CID 54307306) is 2-[(1S)-1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine.

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

The canonical SMILES for 2-[(1S)-1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine is CC1CCC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)NC1.

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

The InChIKey is SIKTYRIFFQRPRA-IPQMSHJVSA-N. The full InChI is InChI=1S/C27H47N/c1-18-8-13-25(28-17-18)19(2)22-11-12-23-21-10-9-20-7-5-6-15-26(20,3)24(21)14-16-27(22,23)4/h18-25,28H,5-17H2,1-4H3/t18?,19-,20?,21-,22+,23-,24-,25?,26-,27+/m0/s1.

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

2-[(1S)-1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine has a molecular weight of 385.68 g/mol, XLogP of 7.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine is sourced from PubChem (CID 54307306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).