3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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

C46H55F2O5S+ — CID 157114295

IUPAC3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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
SMILESCC(CCC(=O)OC(C)C(C)(F)F)[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
InChIInChI=1S/C28H40F2O5.C18H15S/c1-15(6-9-24(34)35-16(2)28(5,29)30)19-7-8-20-25-21(14-23(33)27(19,20)4)26(3)11-10-18(31)12-17(26)13-22(25)32;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h15-17,19-21,25H,6-14H2,1-5H3;1-15H/q;+1/t15?,16?,17-,19+,20+,21-,25+,26-,27+;/m0./s1
InChIKeyAHFDOYIIJZVOLW-HJDCYMBCSA-N
MW758.00 g/mol
LogP10.36
Rot. Bonds9

About 3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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

3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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 157114295) has the molecular formula C46H55F2O5S+ and a molecular weight of 758.00 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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 Name3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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 CID157114295
Molecular FormulaC46H55F2O5S+
Molecular Weight758.00 g/mol
Exact Mass757.37
IUPAC Name3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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
SMILESCC(CCC(=O)OC(C)C(C)(F)F)[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
InChIInChI=1S/C28H40F2O5.C18H15S/c1-15(6-9-24(34)35-16(2)28(5,29)30)19-7-8-20-25-21(14-23(33)27(19,20)4)26(3)11-10-18(31)12-17(26)13-22(25)32;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h15-17,19-21,25H,6-14H2,1-5H3;1-15H/q;+1/t15?,16?,17-,19+,20+,21-,25+,26-,27+;/m0./s1
InChIKeyAHFDOYIIJZVOLW-HJDCYMBCSA-N
XLogP10.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.00
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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 3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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 157114295) is 3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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 3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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 3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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)OC(C)C(C)(F)F)[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 3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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 AHFDOYIIJZVOLW-HJDCYMBCSA-N. The full InChI is InChI=1S/C28H40F2O5.C18H15S/c1-15(6-9-24(34)35-16(2)28(5,29)30)19-7-8-20-25-21(14-23(33)27(19,20)4)26(3)11-10-18(31)12-17(26)13-22(25)32;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h15-17,19-21,25H,6-14H2,1-5H3;1-15H/q;+1/t15?,16?,17-,19+,20+,21-,25+,26-,27+;/m0./s1.
What are the key properties of 3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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?
3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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 758.00 g/mol, XLogP of 10.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl 4-[(5S,8S,9S,10S,13R,14R,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 157114295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).