3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate

C31H41F6O11S- — CID 59445722

About 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate

3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate (PubChem CID 59445722) has the molecular formula C31H41F6O11S- and a molecular weight of 735.71 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate
• PubChem CID: 59445722
• Molecular Formula: C31H41F6O11S-
• Molecular Weight: 735.71 g/mol
• Exact Mass: 735.23
• IUPAC Name: 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate
• SMILES: C[C@H](CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC[C@H]2[C@@H]3C(OC=O)CC4CC(OC=O)CCC4(C)[C@H]3CC(OC=O)C12C
• InChI: InChI=1S/C31H42F6O11S/c1-17(4-7-25(41)48-29(30(32,33)34,31(35,36)37)13-49(42,43)44)20-5-6-21-26-22(12-24(47-16-40)28(20,21)3)27(2)9-8-19(45-14-38)10-18(27)11-23(26)46-15-39/h14-24,26H,4-13H2,1-3H3,(H,42,43,44)/p-1/t17-,18?,19?,20?,21+,22+,23?,24?,26+,27?,28?/m1/s1
• InChIKey: QFDOWLPSHCIIBH-AKYIRCPUSA-M
• XLogP: 4.86
• TPSA: 162.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.71
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate?

The IUPAC name of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate (CID 59445722) is 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate.

What is the SMILES notation for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate?

The canonical SMILES for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate is C[C@H](CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC[C@H]2[C@@H]3C(OC=O)CC4CC(OC=O)CCC4(C)[C@H]3CC(OC=O)C12C.

What is the InChIKey of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate?

The InChIKey is QFDOWLPSHCIIBH-AKYIRCPUSA-M. The full InChI is InChI=1S/C31H42F6O11S/c1-17(4-7-25(41)48-29(30(32,33)34,31(35,36)37)13-49(42,43)44)20-5-6-21-26-22(12-24(47-16-40)28(20,21)3)27(2)9-8-19(45-14-38)10-18(27)11-23(26)46-15-39/h14-24,26H,4-13H2,1-3H3,(H,42,43,44)/p-1/t17-,18?,19?,20?,21+,22+,23?,24?,26+,27?,28?/m1/s1.

What are the key properties of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate?

3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate has a molecular weight of 735.71 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-3,7,12-triformyloxy-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]oxypropane-1-sulfonate is sourced from PubChem (CID 59445722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).