tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium

C204H251F9O45S8 — CID 159656316

IUPACtetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium
SMILESCC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@H]1[C@@H]3CCC([C@@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@H]1[C@@H]3CCC([C@@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@H]1[C@@H]3CCC([C@@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@H]1[C@@H]3CCC([C@@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/4C33H50F2O11S.C18H14FS.C18H13OS.C18H13S.C18H15S/c4*1-17(8-11-29(39)43-18(2)33(34,35)47(40,41)42)24-9-10-25-30-26(16-28(32(24,25)7)46-21(5)38)31(6)13-12-23(44-19(3)36)14-22(31)15-27(30)45-20(4)37;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h4*17-18,22-28,30H,8-16H2,1-7H3,(H,40,41,42);1-14H;1-13H;1-13H;1-15H/q;;;;4*+1/p-4/t4*17-,18?,22-,23?,24?,25-,26-,27?,28?,30-,31-,32+;;;;/m0000..../s1
InChIKeyMSFMEYPFHQFBMU-HIWNEOSESA-J
MW3850.72 g/mol
LogP40.91
Rot. Bonds48

About tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium

tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium (PubChem CID 159656316) has the molecular formula C204H251F9O45S8 and a molecular weight of 3850.72 g/mol. Its IUPAC name is tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium.

Molecular Properties

Compound Nametetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium
PubChem CID159656316
Molecular FormulaC204H251F9O45S8
Molecular Weight3850.72 g/mol
Exact Mass3847.50
IUPAC Nametetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium
SMILESCC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@H]1[C@@H]3CCC([C@@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@H]1[C@@H]3CCC([C@@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@H]1[C@@H]3CCC([C@@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@H]1[C@@H]3CCC([C@@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/4C33H50F2O11S.C18H14FS.C18H13OS.C18H13S.C18H15S/c4*1-17(8-11-29(39)43-18(2)33(34,35)47(40,41)42)24-9-10-25-30-26(16-28(32(24,25)7)46-21(5)38)31(6)13-12-23(44-19(3)36)14-22(31)15-27(30)45-20(4)37;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h4*17-18,22-28,30H,8-16H2,1-7H3,(H,40,41,42);1-14H;1-13H;1-13H;1-15H/q;;;;4*+1/p-4/t4*17-,18?,22-,23?,24?,25-,26-,27?,28?,30-,31-,32+;;;;/m0000..../s1
InChIKeyMSFMEYPFHQFBMU-HIWNEOSESA-J
XLogP40.91
TPSA658.83 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds48
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003850.72
LogP ≤ 540.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

Analyze tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium with MolForge

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Related Compounds

3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)
CID 159103246
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102100306
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
1,1,3,3,3-pentafluoro-2-[3-[(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]oxypropanoyloxy]propane-1-sulfonic acid
CID 118886311
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,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]pentanoate
CID 9499563
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-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]pentanoate
CID 124897018
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,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]pentanoate
CID 99572931
methyl 4-[(3R,5S,7R,12R)-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]pentanoate
CID 6428113
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,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]pentanoate
CID 9499567
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,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]pentanoic acid
CID 95371723
[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914315
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 155936528

Frequently Asked Questions

What is the IUPAC name of tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium?
The IUPAC name of tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium (CID 159656316) is tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium.
What is the SMILES notation for tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium?
The canonical SMILES for tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium is CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@H]1[C@@H]3CCC([C@@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@H]1[C@@H]3CCC([C@@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@H]1[C@@H]3CCC([C@@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@H]1[C@@H]3CCC([C@@H](C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium?
The InChIKey is MSFMEYPFHQFBMU-HIWNEOSESA-J. The full InChI is InChI=1S/4C33H50F2O11S.C18H14FS.C18H13OS.C18H13S.C18H15S/c4*1-17(8-11-29(39)43-18(2)33(34,35)47(40,41)42)24-9-10-25-30-26(16-28(32(24,25)7)46-21(5)38)31(6)13-12-23(44-19(3)36)14-22(31)15-27(30)45-20(4)37;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h4*17-18,22-28,30H,8-16H2,1-7H3,(H,40,41,42);1-14H;1-13H;1-13H;1-15H/q;;;;4*+1/p-4/t4*17-,18?,22-,23?,24?,25-,26-,27?,28?,30-,31-,32+;;;;/m0000..../s1.
What are the key properties of tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium?
tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium has a molecular weight of 3850.72 g/mol, XLogP of 40.91, 48 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium is sourced from PubChem (CID 159656316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).