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

C25H45N — CID 154973667

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

3-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpropan-1-amine (PubChem CID 154973667) has the molecular formula C25H45N and a molecular weight of 359.64 g/mol. Its IUPAC name is 3-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpropan-1-amine
• PubChem CID: 154973667
• Molecular Formula: C25H45N
• Molecular Weight: 359.64 g/mol
• Exact Mass: 359.36
• IUPAC Name: 3-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpropan-1-amine
• SMILES: CC[C@H]1CC2C3CCC(CCCNC)C3(C)CCC2C2(C)CCCCC12
• InChI: InChI=1S/C25H45N/c1-5-18-17-20-22-12-11-19(9-8-16-26-4)24(22,2)15-13-23(20)25(3)14-7-6-10-21(18)25/h18-23,26H,5-17H2,1-4H3/t18-,19?,20?,21?,22?,23?,24?,25?/m0/s1
• InChIKey: QANAZDGOXJHTMF-ZGGOHCQISA-N
• XLogP: 6.67
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.64
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpropan-1-amine (CID 154973667) is 3-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpropan-1-amine.

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

The canonical SMILES for 3-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpropan-1-amine is CC[C@H]1CC2C3CCC(CCCNC)C3(C)CCC2C2(C)CCCCC12.

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

The InChIKey is QANAZDGOXJHTMF-ZGGOHCQISA-N. The full InChI is InChI=1S/C25H45N/c1-5-18-17-20-22-12-11-19(9-8-16-26-4)24(22,2)15-13-23(20)25(3)14-7-6-10-21(18)25/h18-23,26H,5-17H2,1-4H3/t18-,19?,20?,21?,22?,23?,24?,25?/m0/s1.

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

3-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpropan-1-amine has a molecular weight of 359.64 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 154973667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).