(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium

C44H50F2O8S2 — CID 158756321

About (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium

(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium (PubChem CID 158756321) has the molecular formula C44H50F2O8S2 and a molecular weight of 809.01 g/mol. Its IUPAC name is (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium
• PubChem CID: 158756321
• Molecular Formula: C44H50F2O8S2
• Molecular Weight: 809.01 g/mol
• Exact Mass: 808.29
• IUPAC Name: (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium
• SMILES: CC(CCC(=O)OCC(F)(F)SOO[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H36F2O8S.C18H15S/c1-14(4-7-22(32)34-13-26(27,28)37-36-35-33)17-5-6-18-23-19(12-21(31)25(17,18)3)24(2)9-8-16(29)10-15(24)11-20(23)30;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h14-15,17-19,23,33H,4-13H2,1-3H3;1-15H/q;+1/p-1/t14?,15-,17+,18-,19-,23-,24-,25+;/m0./s1
• InChIKey: IOCUDUVHHHIGEN-NJHQXUSOSA-M
• XLogP: 8.78
• TPSA: 119.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium?

The IUPAC name of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium (CID 158756321) is (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium.

What is the SMILES notation for (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium?

The canonical SMILES for (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium is CC(CCC(=O)OCC(F)(F)SOO[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium?

The InChIKey is IOCUDUVHHHIGEN-NJHQXUSOSA-M. The full InChI is InChI=1S/C26H36F2O8S.C18H15S/c1-14(4-7-22(32)34-13-26(27,28)37-36-35-33)17-5-6-18-23-19(12-21(31)25(17,18)3)24(2)9-8-16(29)10-15(24)11-20(23)30;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h14-15,17-19,23,33H,4-13H2,1-3H3;1-15H/q;+1/p-1/t14?,15-,17+,18-,19-,23-,24-,25+;/m0./s1.

What are the key properties of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium?

(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium has a molecular weight of 809.01 g/mol, XLogP of 8.78, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium is sourced from PubChem (CID 158756321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).