2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C28H36F6O8S — CID 90396283

About 2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 90396283) has the molecular formula C28H36F6O8S and a molecular weight of 646.64 g/mol. Its IUPAC name is 2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 90396283
• Molecular Formula: C28H36F6O8S
• Molecular Weight: 646.64 g/mol
• Exact Mass: 646.20
• IUPAC Name: 2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: C[C@H](CCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CC[C@H]2C3C(=O)CC4CC(=O)CCC4(C)[C@H]3CC(=O)C12C
• InChI: InChI=1S/C28H36F6O8S/c1-14(4-7-22(38)42-26(27(29,30)31,28(32,33)34)13-43(39,40)41)17-5-6-18-23-19(12-21(37)25(17,18)3)24(2)9-8-16(35)10-15(24)11-20(23)36/h14-15,17-19,23H,4-13H2,1-3H3,(H,39,40,41)/t14-,15?,17?,18+,19+,23?,24?,25?/m1/s1
• InChIKey: VWTGQKBCHCGKTO-VPPAWBRGSA-N
• XLogP: 5.28
• TPSA: 131.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 90396283) is 2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is C[C@H](CCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CC[C@H]2C3C(=O)CC4CC(=O)CCC4(C)[C@H]3CC(=O)C12C.

What is the InChIKey of 2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is VWTGQKBCHCGKTO-VPPAWBRGSA-N. The full InChI is InChI=1S/C28H36F6O8S/c1-14(4-7-22(38)42-26(27(29,30)31,28(32,33)34)13-43(39,40)41)17-5-6-18-23-19(12-21(37)25(17,18)3)24(2)9-8-16(35)10-15(24)11-20(23)36/h14-15,17-19,23H,4-13H2,1-3H3,(H,39,40,41)/t14-,15?,17?,18+,19+,23?,24?,25?/m1/s1.

What are the key properties of 2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 646.64 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 90396283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).