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

C29H49NO4 — CID 123393703

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

2-[[5-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,3-dimethylhexanoyl]amino]acetic acid (PubChem CID 123393703) has the molecular formula C29H49NO4 and a molecular weight of 475.71 g/mol. Its IUPAC name is 2-[[5-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,3-dimethylhexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,3-dimethylhexanoyl]amino]acetic acid
• PubChem CID: 123393703
• Molecular Formula: C29H49NO4
• Molecular Weight: 475.71 g/mol
• Exact Mass: 475.37
• IUPAC Name: 2-[[5-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,3-dimethylhexanoyl]amino]acetic acid
• SMILES: CC(CC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C(=O)NCC(=O)O
• InChI: InChI=1S/C29H49NO4/c1-17(19(3)27(34)30-16-26(32)33)14-18(2)23-8-9-24-22-7-6-20-15-21(31)10-12-28(20,4)25(22)11-13-29(23,24)5/h17-25,31H,6-16H2,1-5H3,(H,30,34)(H,32,33)
• InChIKey: XEMPJOARZYMBBB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,3-dimethylhexanoyl]amino]acetic acid (CID 123393703) is 2-[[5-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,3-dimethylhexanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[5-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,3-dimethylhexanoyl]amino]acetic acid is CC(CC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C(=O)NCC(=O)O.

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

The InChIKey is XEMPJOARZYMBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO4/c1-17(19(3)27(34)30-16-26(32)33)14-18(2)23-8-9-24-22-7-6-20-15-21(31)10-12-28(20,4)25(22)11-13-29(23,24)5/h17-25,31H,6-16H2,1-5H3,(H,30,34)(H,32,33).

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

2-[[5-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,3-dimethylhexanoyl]amino]acetic acid has a molecular weight of 475.71 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,3-dimethylhexanoyl]amino]acetic acid is sourced from PubChem (CID 123393703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).