2-[cyclohexyl-[4-[(3R,5S,10S,13R)-3,7-dihydroxy-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

C32H55NO6S — CID 159278852

About 2-[cyclohexyl-[4-[(3R,5S,10S,13R)-3,7-dihydroxy-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-[(3R,5S,10S,13R)-3,7-dihydroxy-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 159278852) has the molecular formula C32H55NO6S and a molecular weight of 581.86 g/mol. Its IUPAC name is 2-[cyclohexyl-[4-[(3R,5S,10S,13R)-3,7-dihydroxy-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-[(3R,5S,10S,13R)-3,7-dihydroxy-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: 159278852
• Molecular Formula: C32H55NO6S
• Molecular Weight: 581.86 g/mol
• Exact Mass: 581.38
• IUPAC Name: 2-[cyclohexyl-[4-[(3R,5S,10S,13R)-3,7-dihydroxy-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)C1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C32H55NO6S/c1-21(9-12-29(36)33(17-18-40(37,38)39)23-7-5-4-6-8-23)25-10-11-26-30-27(14-16-32(25,26)3)31(2)15-13-24(34)19-22(31)20-28(30)35/h21-28,30,34-35H,4-20H2,1-3H3,(H,37,38,39)/t21?,22-,24+,25?,26?,27?,28?,30?,31-,32+/m0/s1
• InChIKey: XZCVOKDGJSPFSY-JWUAZOSASA-N
• XLogP: 5.44
• TPSA: 115.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.86
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(3R,5S,10S,13R)-3,7-dihydroxy-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-[(3R,5S,10S,13R)-3,7-dihydroxy-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 159278852) is 2-[cyclohexyl-[4-[(3R,5S,10S,13R)-3,7-dihydroxy-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-[(3R,5S,10S,13R)-3,7-dihydroxy-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-[(3R,5S,10S,13R)-3,7-dihydroxy-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)C1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of 2-[cyclohexyl-[4-[(3R,5S,10S,13R)-3,7-dihydroxy-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 XZCVOKDGJSPFSY-JWUAZOSASA-N. The full InChI is InChI=1S/C32H55NO6S/c1-21(9-12-29(36)33(17-18-40(37,38)39)23-7-5-4-6-8-23)25-10-11-26-30-27(14-16-32(25,26)3)31(2)15-13-24(34)19-22(31)20-28(30)35/h21-28,30,34-35H,4-20H2,1-3H3,(H,37,38,39)/t21?,22-,24+,25?,26?,27?,28?,30?,31-,32+/m0/s1.

What are the key properties of 2-[cyclohexyl-[4-[(3R,5S,10S,13R)-3,7-dihydroxy-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-[(3R,5S,10S,13R)-3,7-dihydroxy-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 581.86 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexyl-[4-[(3R,5S,10S,13R)-3,7-dihydroxy-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 159278852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).