2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-4-methylpentanoic acid

C29H49NO3 — CID 174176857

About 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-4-methylpentanoic acid

2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-4-methylpentanoic acid (PubChem CID 174176857) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-4-methylpentanoic acid
• PubChem CID: 174176857
• Molecular Formula: C29H49NO3
• Molecular Weight: 459.72 g/mol
• Exact Mass: 459.37
• IUPAC Name: 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)CCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(=O)O
• InChI: InChI=1S/C29H49NO3/c1-19(2)18-25(27(32)33)30-26(31)10-7-9-21-12-14-23-22-13-11-20-8-5-6-16-28(20,3)24(22)15-17-29(21,23)4/h19-25H,5-18H2,1-4H3,(H,30,31)(H,32,33)
• InChIKey: XAHKPXNKJFVDGB-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.72
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-4-methylpentanoic acid (CID 174176857) is 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-4-methylpentanoic acid.

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

The canonical SMILES for 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(=O)O.

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

The InChIKey is XAHKPXNKJFVDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO3/c1-19(2)18-25(27(32)33)30-26(31)10-7-9-21-12-14-23-22-13-11-20-8-5-6-16-28(20,3)24(22)15-17-29(21,23)4/h19-25H,5-18H2,1-4H3,(H,30,31)(H,32,33).

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

2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-4-methylpentanoic acid has a molecular weight of 459.72 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 174176857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).