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

C45H51F3O8S2 — CID 158949906

IUPAC2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium
SMILESCC(CCC(=O)OC(CS(=O)(=O)[O-])C(F)(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@@]21C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H37F3O8S.C18H15S/c1-14(4-7-23(34)38-22(27(28,29)30)13-39(35,36)37)17-5-6-18-24-19(12-21(33)26(17,18)3)25(2)9-8-16(31)10-15(25)11-20(24)32;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h14-15,17-19,22,24H,4-13H2,1-3H3,(H,35,36,37);1-15H/q;+1/p-1/t14?,15-,17-,18+,19+,22?,24-,25-,26+;/m0./s1
InChIKeyJLHHQYHHDJIBGZ-CCVGCJTGSA-M
MW841.02 g/mol
LogP8.79
Rot. Bonds10

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

2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium (PubChem CID 158949906) has the molecular formula C45H51F3O8S2 and a molecular weight of 841.02 g/mol. Its IUPAC name is 2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium
PubChem CID158949906
Molecular FormulaC45H51F3O8S2
Molecular Weight841.02 g/mol
Exact Mass840.30
IUPAC Name2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium
SMILESCC(CCC(=O)OC(CS(=O)(=O)[O-])C(F)(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@@]21C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H37F3O8S.C18H15S/c1-14(4-7-23(34)38-22(27(28,29)30)13-39(35,36)37)17-5-6-18-24-19(12-21(33)26(17,18)3)25(2)9-8-16(31)10-15(25)11-20(24)32;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h14-15,17-19,22,24H,4-13H2,1-3H3,(H,35,36,37);1-15H/q;+1/p-1/t14?,15-,17-,18+,19+,22?,24-,25-,26+;/m0./s1
InChIKeyJLHHQYHHDJIBGZ-CCVGCJTGSA-M
XLogP8.79
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.02
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-(difluoro(phenylsulfonyl)methyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl pivalate
CID 163297739
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 6,6-difluoro-6-(phenylsulfonyl)hexanoate
CID 163297748
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl 12,12-difluoro-12-(phenylsulfonyl)dodecanoate
CID 163297790
Triphenylsulfonium 2-(4-adamantanone-1-carbonyloxy)-1,1-difluoroethanesulfonate
CID 86632757
3-(1-Adamantanecarbonyl)oxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652132
3-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87126245
3-(Adamantane-2-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87126247
2-[4-(10,13-Dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
CID 87130345
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium
CID 87130500
2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium
CID 87130501
2-(3-Cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
CID 87130994
2-[4-[4-(10,13-Dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
CID 87131626

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium (CID 158949906) is 2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium is CC(CCC(=O)OC(CS(=O)(=O)[O-])C(F)(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@@]21C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium?
The InChIKey is JLHHQYHHDJIBGZ-CCVGCJTGSA-M. The full InChI is InChI=1S/C27H37F3O8S.C18H15S/c1-14(4-7-23(34)38-22(27(28,29)30)13-39(35,36)37)17-5-6-18-24-19(12-21(33)26(17,18)3)25(2)9-8-16(31)10-15(25)11-20(24)32;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h14-15,17-19,22,24H,4-13H2,1-3H3,(H,35,36,37);1-15H/q;+1/p-1/t14?,15-,17-,18+,19+,22?,24-,25-,26+;/m0./s1.
What are the key properties of 2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium?
2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium has a molecular weight of 841.02 g/mol, XLogP of 8.79, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 158949906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).