2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid

C30H51NO4S — CID 123852291

About 2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid

2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid (PubChem CID 123852291) has the molecular formula C30H51NO4S and a molecular weight of 521.81 g/mol. Its IUPAC name is 2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid
• PubChem CID: 123852291
• Molecular Formula: C30H51NO4S
• Molecular Weight: 521.81 g/mol
• Exact Mass: 521.35
• IUPAC Name: 2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid
• SMILES: CCC1CC2C3CCC(C(C)CC(C)(SC)C(=O)NCC(=O)O)C3(C)CCC2C2(C)CCC(O)CC12
• InChI: InChI=1S/C30H51NO4S/c1-7-19-14-21-23-9-8-22(18(2)16-30(5,36-6)27(35)31-17-26(33)34)28(23,3)13-11-24(21)29(4)12-10-20(32)15-25(19)29/h18-25,32H,7-17H2,1-6H3,(H,31,35)(H,33,34)
• InChIKey: YVSCYQVSOXCAGX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.81
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid (CID 123852291) is 2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid is CCC1CC2C3CCC(C(C)CC(C)(SC)C(=O)NCC(=O)O)C3(C)CCC2C2(C)CCC(O)CC12.

What is the InChIKey of 2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid?

The InChIKey is YVSCYQVSOXCAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO4S/c1-7-19-14-21-23-9-8-22(18(2)16-30(5,36-6)27(35)31-17-26(33)34)28(23,3)13-11-24(21)29(4)12-10-20(32)15-25(19)29/h18-25,32H,7-17H2,1-6H3,(H,31,35)(H,33,34).

What are the key properties of 2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid?

2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid has a molecular weight of 521.81 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(6-ethyl-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-methyl-2-methylsulfanylpentanoyl]amino]acetic acid is sourced from PubChem (CID 123852291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).