1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one

C24H39N3O — CID 154969119

About 1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one

1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one (PubChem CID 154969119) has the molecular formula C24H39N3O and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one
• PubChem CID: 154969119
• Molecular Formula: C24H39N3O
• Molecular Weight: 385.60 g/mol
• Exact Mass: 385.31
• IUPAC Name: 1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one
• SMILES: [H]/N=C/C=N\NCCC(=O)C1CCC2C3CCC4CC(C)CCC4C3CCC12C
• InChI: InChI=1S/C24H39N3O/c1-16-3-5-18-17(15-16)4-6-20-19(18)9-11-24(2)21(20)7-8-22(24)23(28)10-13-26-27-14-12-25/h12,14,16-22,25-26H,3-11,13,15H2,1-2H3/b25-12+,27-14-
• InChIKey: RMTLURMAOBTKNE-SUYYGPINSA-N
• XLogP: 5.08
• TPSA: 65.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one?

The IUPAC name of 1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one (CID 154969119) is 1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one.

What is the SMILES notation for 1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one?

The canonical SMILES for 1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one is [H]/N=C/C=N\NCCC(=O)C1CCC2C3CCC4CC(C)CCC4C3CCC12C.

What is the InChIKey of 1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one?

The InChIKey is RMTLURMAOBTKNE-SUYYGPINSA-N. The full InChI is InChI=1S/C24H39N3O/c1-16-3-5-18-17(15-16)4-6-20-19(18)9-11-24(2)21(20)7-8-22(24)23(28)10-13-26-27-14-12-25/h12,14,16-22,25-26H,3-11,13,15H2,1-2H3/b25-12+,27-14-.

What are the key properties of 1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one?

1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one has a molecular weight of 385.60 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]propan-1-one is sourced from PubChem (CID 154969119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).