1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid

C34H50F2O13S — CID 118886308

About 1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid (PubChem CID 118886308) has the molecular formula C34H50F2O13S and a molecular weight of 736.82 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid
• PubChem CID: 118886308
• Molecular Formula: C34H50F2O13S
• Molecular Weight: 736.82 g/mol
• Exact Mass: 736.29
• IUPAC Name: 1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid
• SMILES: CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@@H]1[C@@H]2CC(OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCC(=O)OCC(F)(F)S(=O)(=O)O)CC[C@@H]12
• InChI: InChI=1S/C34H50F2O13S/c1-18(7-10-29(40)45-16-30(41)46-17-34(35,36)50(42,43)44)24-8-9-25-31-26(15-28(33(24,25)6)49-21(4)39)32(5)12-11-23(47-19(2)37)13-22(32)14-27(31)48-20(3)38/h18,22-28,31H,7-17H2,1-6H3,(H,42,43,44)/t18-,22+,23?,24-,25+,26+,27?,28?,31+,32+,33-/m1/s1
• InChIKey: HTAUKMSVUMKHFY-SGKAVCNOSA-N
• XLogP: 4.64
• TPSA: 185.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.82
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid (CID 118886308) is 1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid is CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@@H]1[C@@H]2CC(OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCC(=O)OCC(F)(F)S(=O)(=O)O)CC[C@@H]12.

What is the InChIKey of 1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid?

The InChIKey is HTAUKMSVUMKHFY-SGKAVCNOSA-N. The full InChI is InChI=1S/C34H50F2O13S/c1-18(7-10-29(40)45-16-30(41)46-17-34(35,36)50(42,43)44)24-8-9-25-31-26(15-28(33(24,25)6)49-21(4)39)32(5)12-11-23(47-19(2)37)13-22(32)14-27(31)48-20(3)38/h18,22-28,31H,7-17H2,1-6H3,(H,42,43,44)/t18-,22+,23?,24-,25+,26+,27?,28?,31+,32+,33-/m1/s1.

What are the key properties of 1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid?

1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid has a molecular weight of 736.82 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-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]oxyacetyl]oxyethanesulfonic acid is sourced from PubChem (CID 118886308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).