2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide

C34H59NO2 — CID 77184725

About 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide

2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide (PubChem CID 77184725) has the molecular formula C34H59NO2 and a molecular weight of 513.85 g/mol. Its IUPAC name is 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide
• PubChem CID: 77184725
• Molecular Formula: C34H59NO2
• Molecular Weight: 513.85 g/mol
• Exact Mass: 513.45
• IUPAC Name: 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide
• SMILES: CCC(C)CNC(=O)COC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
• InChI: InChI=1S/C34H59NO2/c1-8-24(4)21-35-32(36)22-37-27-16-18-33(6)26(20-27)12-13-28-30-15-14-29(25(5)11-9-10-23(2)3)34(30,7)19-17-31(28)33/h12,23-25,27-31H,8-11,13-22H2,1-7H3,(H,35,36)
• InChIKey: SOJSZWWDFADLRW-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.85
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide?

The IUPAC name of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide (CID 77184725) is 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide.

What is the SMILES notation for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide?

The canonical SMILES for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide is CCC(C)CNC(=O)COC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.

What is the InChIKey of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide?

The InChIKey is SOJSZWWDFADLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59NO2/c1-8-24(4)21-35-32(36)22-37-27-16-18-33(6)26(20-27)12-13-28-30-15-14-29(25(5)11-9-10-23(2)3)34(30,7)19-17-31(28)33/h12,23-25,27-31H,8-11,13-22H2,1-7H3,(H,35,36).

What are the key properties of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide?

2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide has a molecular weight of 513.85 g/mol, XLogP of 8.58, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-(2-methylbutyl)acetamide is sourced from PubChem (CID 77184725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).