[(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine

C31H36F5NO6S — CID 71533588

About [(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine

[(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine (PubChem CID 71533588) has the molecular formula C31H36F5NO6S and a molecular weight of 645.69 g/mol. Its IUPAC name is [(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine.

Molecular Properties

• Compound Name: [(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine
• PubChem CID: 71533588
• Molecular Formula: C31H36F5NO6S
• Molecular Weight: 645.69 g/mol
• Exact Mass: 645.22
• IUPAC Name: [(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine
• SMILES: C[C@]12CCC3C(CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]34C)C1CC[C@H]2OC(=O)c1c(F)c(F)c(F)c(F)c1F.c1ccncc1
• InChI: InChI=1S/C26H31F5O6S.C5H5N/c1-25-9-7-13(37-38(33,34)35)11-12(25)3-4-14-15-5-6-17(26(15,2)10-8-16(14)25)36-24(32)18-19(27)21(29)23(31)22(30)20(18)28;1-2-4-6-5-3-1/h12-17H,3-11H2,1-2H3,(H,33,34,35);1-5H/t12-,13-,14?,15?,16?,17-,25+,26+;/m1./s1
• InChIKey: GSNZANXUGQXSAC-KHFNLWMQSA-N
• XLogP: 7.22
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.69
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine?

The IUPAC name of [(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine (CID 71533588) is [(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine.

What is the SMILES notation for [(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine?

The canonical SMILES for [(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine is C[C@]12CCC3C(CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]34C)C1CC[C@H]2OC(=O)c1c(F)c(F)c(F)c(F)c1F.c1ccncc1.

What is the InChIKey of [(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine?

The InChIKey is GSNZANXUGQXSAC-KHFNLWMQSA-N. The full InChI is InChI=1S/C26H31F5O6S.C5H5N/c1-25-9-7-13(37-38(33,34)35)11-12(25)3-4-14-15-5-6-17(26(15,2)10-8-16(14)25)36-24(32)18-19(27)21(29)23(31)22(30)20(18)28;1-2-4-6-5-3-1/h12-17H,3-11H2,1-2H3,(H,33,34,35);1-5H/t12-,13-,14?,15?,16?,17-,25+,26+;/m1./s1.

What are the key properties of [(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine?

[(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine has a molecular weight of 645.69 g/mol, XLogP of 7.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine is sourced from PubChem (CID 71533588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).