2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid

C32H55NO5S — CID 172517926

About 2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid

2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid (PubChem CID 172517926) has the molecular formula C32H55NO5S and a molecular weight of 565.86 g/mol. Its IUPAC name is 2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid
• PubChem CID: 172517926
• Molecular Formula: C32H55NO5S
• Molecular Weight: 565.86 g/mol
• Exact Mass: 565.38
• IUPAC Name: 2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid
• SMILES: CC(CCC(=O)N(CCS(=O)(=O)O)C1CCCCC1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C32H55NO5S/c1-22(9-14-30(35)33(19-20-39(36,37)38)24-7-5-4-6-8-24)27-12-13-28-26-11-10-23-21-25(34)15-17-31(23,2)29(26)16-18-32(27,28)3/h22-29,34H,4-21H2,1-3H3,(H,36,37,38)
• InChIKey: MRTFNVVWPWJGNL-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.86
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid (CID 172517926) is 2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid is CC(CCC(=O)N(CCS(=O)(=O)O)C1CCCCC1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid?

The InChIKey is MRTFNVVWPWJGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO5S/c1-22(9-14-30(35)33(19-20-39(36,37)38)24-7-5-4-6-8-24)27-12-13-28-26-11-10-23-21-25(34)15-17-31(23,2)29(26)16-18-32(27,28)3/h22-29,34H,4-21H2,1-3H3,(H,36,37,38).

What are the key properties of 2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid?

2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid has a molecular weight of 565.86 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexyl-[4-(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)pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 172517926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).