1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid

C27H41F5O8S — CID 146262906

About 1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid

1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid (PubChem CID 146262906) has the molecular formula C27H41F5O8S and a molecular weight of 620.67 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid
• PubChem CID: 146262906
• Molecular Formula: C27H41F5O8S
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.24
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid
• SMILES: C[C@H](CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O)CC4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C
• InChI: InChI=1S/C27H41F5O8S/c1-13(4-7-21(36)40-23(26(28,29)30)27(31,32)41(37,38)39)16-5-6-17-22-18(12-20(35)25(16,17)3)24(2)9-8-15(33)10-14(24)11-19(22)34/h13-20,22-23,33-35H,4-12H2,1-3H3,(H,37,38,39)/t13-,14?,15?,16-,17+,18+,19?,20?,22+,23?,24+,25-/m1/s1
• InChIKey: ZZTOJFKRUQPWKV-HKBPIKDZSA-N
• XLogP: 4.32
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
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 1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid (CID 146262906) is 1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid is C[C@H](CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O)CC4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid?

The InChIKey is ZZTOJFKRUQPWKV-HKBPIKDZSA-N. The full InChI is InChI=1S/C27H41F5O8S/c1-13(4-7-21(36)40-23(26(28,29)30)27(31,32)41(37,38)39)16-5-6-17-22-18(12-20(35)25(16,17)3)24(2)9-8-15(33)10-14(24)11-19(22)34/h13-20,22-23,33-35H,4-12H2,1-3H3,(H,37,38,39)/t13-,14?,15?,16-,17+,18+,19?,20?,22+,23?,24+,25-/m1/s1.

What are the key properties of 1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid?

1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid has a molecular weight of 620.67 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-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-sulfonic acid is sourced from PubChem (CID 146262906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).