N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide

C39H66N2O4 — CID 126734076

About N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide

N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide (PubChem CID 126734076) has the molecular formula C39H66N2O4 and a molecular weight of 626.97 g/mol. Its IUPAC name is N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide.

Molecular Properties

• Compound Name: N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide
• PubChem CID: 126734076
• Molecular Formula: C39H66N2O4
• Molecular Weight: 626.97 g/mol
• Exact Mass: 626.50
• IUPAC Name: N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OCCCNC(=O)CCC(=O)NC(C=O)CC(C)C)CCC4C3CC[C@]12C
• InChI: InChI=1S/C39H66N2O4/c1-26(2)9-7-10-28(5)35-15-16-36-34-13-11-29-24-31(12-14-32(29)33(34)19-20-39(35,36)6)45-22-8-21-40-37(43)17-18-38(44)41-30(25-42)23-27(3)4/h11,25-28,30-36H,7-10,12-24H2,1-6H3,(H,40,43)(H,41,44)/t28?,30?,31-,32?,33?,34?,35?,36?,39+/m0/s1
• InChIKey: MMROTONQLBZUMS-MZGVRFTBSA-N
• XLogP: 8.04
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.97
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide?

The IUPAC name of N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide (CID 126734076) is N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide.

What is the SMILES notation for N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide?

The canonical SMILES for N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide is CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OCCCNC(=O)CCC(=O)NC(C=O)CC(C)C)CCC4C3CC[C@]12C.

What is the InChIKey of N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide?

The InChIKey is MMROTONQLBZUMS-MZGVRFTBSA-N. The full InChI is InChI=1S/C39H66N2O4/c1-26(2)9-7-10-28(5)35-15-16-36-34-13-11-29-24-31(12-14-32(29)33(34)19-20-39(35,36)6)45-22-8-21-40-37(43)17-18-38(44)41-30(25-42)23-27(3)4/h11,25-28,30-36H,7-10,12-24H2,1-6H3,(H,40,43)(H,41,44)/t28?,30?,31-,32?,33?,34?,35?,36?,39+/m0/s1.

What are the key properties of N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide?

N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide has a molecular weight of 626.97 g/mol, XLogP of 8.04, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S,13R)-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-(4-methyl-1-oxopentan-2-yl)butanediamide is sourced from PubChem (CID 126734076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).