1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one

C34H59NO — CID 144759443

About 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one

1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one (PubChem CID 144759443) has the molecular formula C34H59NO and a molecular weight of 497.85 g/mol. Its IUPAC name is 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one.

Molecular Properties

• Compound Name: 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one
• PubChem CID: 144759443
• Molecular Formula: C34H59NO
• Molecular Weight: 497.85 g/mol
• Exact Mass: 497.46
• IUPAC Name: 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one
• SMILES: CCCC(=O)C(C)CCNC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1
• InChI: InChI=1S/C34H59NO/c1-7-10-32(36)25(4)19-22-35-28-17-20-34(6)27(23-28)13-15-29-30-16-14-26(12-9-8-11-24(2)3)33(30,5)21-18-31(29)34/h13,24-26,28-31,35H,7-12,14-23H2,1-6H3
• InChIKey: YVZMPRCZOROUJD-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.85
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one?

The IUPAC name of 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one (CID 144759443) is 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one.

What is the SMILES notation for 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one?

The canonical SMILES for 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one is CCCC(=O)C(C)CCNC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1.

What is the InChIKey of 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one?

The InChIKey is YVZMPRCZOROUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59NO/c1-7-10-32(36)25(4)19-22-35-28-17-20-34(6)27(23-28)13-15-29-30-16-14-26(12-9-8-11-24(2)3)33(30,5)21-18-31(29)34/h13,24-26,28-31,35H,7-12,14-23H2,1-6H3.

What are the key properties of 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one?

1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one has a molecular weight of 497.85 g/mol, XLogP of 9.14, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-methylheptan-4-one is sourced from PubChem (CID 144759443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).