2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

C32H53F2NO6S — CID 163749519

About 2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (PubChem CID 163749519) has the molecular formula C32H53F2NO6S and a molecular weight of 617.84 g/mol. Its IUPAC name is 2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
• PubChem CID: 163749519
• Molecular Formula: C32H53F2NO6S
• Molecular Weight: 617.84 g/mol
• Exact Mass: 617.36
• IUPAC Name: 2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
• SMILES: C[C@H](CCC(=O)N(CCS(=O)(=O)O)C1CCCCC1)[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](O)C(F)(F)C[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C32H53F2NO6S/c1-20(9-12-28(38)35(15-16-42(39,40)41)22-7-5-4-6-8-22)23-10-11-24-29-25(13-14-30(23,24)2)31(3)19-32(33,34)27(37)18-21(31)17-26(29)36/h20-27,29,36-37H,4-19H2,1-3H3,(H,39,40,41)/t20-,21-,23-,24?,25?,26?,27-,29?,30-,31+/m1/s1
• InChIKey: LIJIOQIWIQEWTJ-APJPDHIASA-N
• XLogP: 5.69
• TPSA: 115.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.84
LogP ≤ 5	5.69
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-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (CID 163749519) is 2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is C[C@H](CCC(=O)N(CCS(=O)(=O)O)C1CCCCC1)[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](O)C(F)(F)C[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?

The InChIKey is LIJIOQIWIQEWTJ-APJPDHIASA-N. The full InChI is InChI=1S/C32H53F2NO6S/c1-20(9-12-28(38)35(15-16-42(39,40)41)22-7-5-4-6-8-22)23-10-11-24-29-25(13-14-30(23,24)2)31(3)19-32(33,34)27(37)18-21(31)17-26(29)36/h20-27,29,36-37H,4-19H2,1-3H3,(H,39,40,41)/t20-,21-,23-,24?,25?,26?,27-,29?,30-,31+/m1/s1.

What are the key properties of 2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?

2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid has a molecular weight of 617.84 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexyl-[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 163749519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).