2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate

C157H177F48I5O49S8-8 — CID 158467135

IUPAC2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCC4(C)C3CCC12C.CC(C)c1cc(C(C)C)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C(C)C)c1.CC(CCC(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2OC2C1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C32H42F6O10S.C32H48F6O6S.C29H38F6O5S.C20H26F6O5S.C11H5F6I3O5S.C11H6F6I2O6S.C11H12F6O6S.C11H8F6O6S/c1-17(6-9-25(42)47-12-4-5-26(43)48-30(31(33,34)35,32(36,37)38)16-49(44,45)46)20-7-8-21-27-22(15-24(41)29(20,21)3)28(2)11-10-19(39)13-18(28)14-23(27)40;1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-28(21,4)26(23)14-16-29(24,25)5)43-27(39)44-30(31(33,34)35,32(36,37)38)18-45(40,41)42;30-28(31,32)27(29(33,34)35,18-41(37,38)39)40-26(36)25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21;1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)17(27)31-18(19(21,22)23,20(24,25)26)9-32(28,29)30;2*12-10(13,14)9(11(15,16)17,3-26(22,23)24)25-8(21)5-1-4(18)2-6(19)7(5)20;12-10(13,14)9(11(15,16)17,4-24(19,20)21)23-8(18)5-1-2-6-7(3-5)22-6;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-1-3-7(18)4-2-6/h17-18,20-22,27H,4-16H2,1-3H3,(H,44,45,46);9,19-20,22-26H,6-8,10-18H2,1-5H3,(H,40,41,42);16-17,19-21H,1-15,18H2,(H,37,38,39);7-8,10-12H,9H2,1-6H3,(H,28,29,30);1-2H,3H2,(H,22,23,24);1-2,20H,3H2,(H,22,23,24);5-7H,1-4H2,(H,19,20,21);1-4,18H,5H2,(H,20,21,22)/p-8
InChIKeyHFWWXESWJJWFIZ-UHFFFAOYSA-F
MW4651.05 g/mol
LogP38.94
Rot. Bonds50

About 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate

2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate (PubChem CID 158467135) has the molecular formula C157H177F48I5O49S8-8 and a molecular weight of 4651.05 g/mol. Its IUPAC name is 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate
PubChem CID158467135
Molecular FormulaC157H177F48I5O49S8-8
Molecular Weight4651.05 g/mol
Exact Mass4648.36
IUPAC Name2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCC4(C)C3CCC12C.CC(C)c1cc(C(C)C)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C(C)C)c1.CC(CCC(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2OC2C1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C32H42F6O10S.C32H48F6O6S.C29H38F6O5S.C20H26F6O5S.C11H5F6I3O5S.C11H6F6I2O6S.C11H12F6O6S.C11H8F6O6S/c1-17(6-9-25(42)47-12-4-5-26(43)48-30(31(33,34)35,32(36,37)38)16-49(44,45)46)20-7-8-21-27-22(15-24(41)29(20,21)3)28(2)11-10-19(39)13-18(28)14-23(27)40;1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-28(21,4)26(23)14-16-29(24,25)5)43-27(39)44-30(31(33,34)35,32(36,37)38)18-45(40,41)42;30-28(31,32)27(29(33,34)35,18-41(37,38)39)40-26(36)25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21;1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)17(27)31-18(19(21,22)23,20(24,25)26)9-32(28,29)30;2*12-10(13,14)9(11(15,16)17,3-26(22,23)24)25-8(21)5-1-4(18)2-6(19)7(5)20;12-10(13,14)9(11(15,16)17,4-24(19,20)21)23-8(18)5-1-2-6-7(3-5)22-6;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-1-3-7(18)4-2-6/h17-18,20-22,27H,4-16H2,1-3H3,(H,44,45,46);9,19-20,22-26H,6-8,10-18H2,1-5H3,(H,40,41,42);16-17,19-21H,1-15,18H2,(H,37,38,39);7-8,10-12H,9H2,1-6H3,(H,28,29,30);1-2H,3H2,(H,22,23,24);1-2,20H,3H2,(H,22,23,24);5-7H,1-4H2,(H,19,20,21);1-4,18H,5H2,(H,20,21,22)/p-8
InChIKeyHFWWXESWJJWFIZ-UHFFFAOYSA-F
XLogP38.94
TPSA807.73 Ų
H-Bond Donors2
H-Bond Acceptors49
Rotatable Bonds50
Heavy Atoms267
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004651.05
LogP ≤ 538.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1049

Analyze 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate?
The IUPAC name of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate (CID 158467135) is 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate?
The canonical SMILES for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCC4(C)C3CCC12C.CC(C)c1cc(C(C)C)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C(C)C)c1.CC(CCC(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2OC2C1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate?
The InChIKey is HFWWXESWJJWFIZ-UHFFFAOYSA-F. The full InChI is InChI=1S/C32H42F6O10S.C32H48F6O6S.C29H38F6O5S.C20H26F6O5S.C11H5F6I3O5S.C11H6F6I2O6S.C11H12F6O6S.C11H8F6O6S/c1-17(6-9-25(42)47-12-4-5-26(43)48-30(31(33,34)35,32(36,37)38)16-49(44,45)46)20-7-8-21-27-22(15-24(41)29(20,21)3)28(2)11-10-19(39)13-18(28)14-23(27)40;1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-28(21,4)26(23)14-16-29(24,25)5)43-27(39)44-30(31(33,34)35,32(36,37)38)18-45(40,41)42;30-28(31,32)27(29(33,34)35,18-41(37,38)39)40-26(36)25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21;1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)17(27)31-18(19(21,22)23,20(24,25)26)9-32(28,29)30;2*12-10(13,14)9(11(15,16)17,3-26(22,23)24)25-8(21)5-1-4(18)2-6(19)7(5)20;12-10(13,14)9(11(15,16)17,4-24(19,20)21)23-8(18)5-1-2-6-7(3-5)22-6;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-1-3-7(18)4-2-6/h17-18,20-22,27H,4-16H2,1-3H3,(H,44,45,46);9,19-20,22-26H,6-8,10-18H2,1-5H3,(H,40,41,42);16-17,19-21H,1-15,18H2,(H,37,38,39);7-8,10-12H,9H2,1-6H3,(H,28,29,30);1-2H,3H2,(H,22,23,24);1-2,20H,3H2,(H,22,23,24);5-7H,1-4H2,(H,19,20,21);1-4,18H,5H2,(H,20,21,22)/p-8.
What are the key properties of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate?
2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate has a molecular weight of 4651.05 g/mol, XLogP of 38.94, 50 rotatable bonds, 2 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158467135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).