(E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide

C26H44N2O — CID 142559611

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

(E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide (PubChem CID 142559611) has the molecular formula C26H44N2O and a molecular weight of 400.65 g/mol. Its IUPAC name is (E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide
• PubChem CID: 142559611
• Molecular Formula: C26H44N2O
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.35
• IUPAC Name: (E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide
• SMILES: CC12CCCCC1CCC1C2CCC2(C)C(CCC/C=C/C(=O)NCN)CCC12
• InChI: InChI=1S/C26H44N2O/c1-25-16-7-6-9-19(25)11-13-21-22-14-12-20(26(22,2)17-15-23(21)25)8-4-3-5-10-24(29)28-18-27/h5,10,19-23H,3-4,6-9,11-18,27H2,1-2H3,(H,28,29)/b10-5+
• InChIKey: KDJSADITNAINCB-BJMVGYQFSA-N
• XLogP: 5.79
• TPSA: 55.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide (CID 142559611) is (E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide.

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

The canonical SMILES for (E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide is CC12CCCCC1CCC1C2CCC2(C)C(CCC/C=C/C(=O)NCN)CCC12.

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

The InChIKey is KDJSADITNAINCB-BJMVGYQFSA-N. The full InChI is InChI=1S/C26H44N2O/c1-25-16-7-6-9-19(25)11-13-21-22-14-12-20(26(22,2)17-15-23(21)25)8-4-3-5-10-24(29)28-18-27/h5,10,19-23H,3-4,6-9,11-18,27H2,1-2H3,(H,28,29)/b10-5+.

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

(E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide has a molecular weight of 400.65 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide is sourced from PubChem (CID 142559611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).