(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid

C184H237IO28 — CID 164975143

IUPAC(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid
SMILESCCC(=O)O.CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC(c5ccccc5)c5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)O.CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC(c5ccccc5)c5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OC.CI.COC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O.C[C@]1(C(=O)OC(c2ccccc2)c2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C47H60O7.C46H58O7.C44H56O6.C43H54O6.C3H6O2.CH3I/c1-9-37(49)53-36-21-22-44(4)35(47(36,7)41(51)52-8)20-23-46(6)39(44)34(48)28-32-33-29-43(3,25-24-42(33,2)26-27-45(32,46)5)40(50)54-38(30-16-12-10-13-17-30)31-18-14-11-15-19-31;1-8-36(48)52-35-20-21-43(4)34(46(35,7)39(49)50)19-22-45(6)38(43)33(47)27-31-32-28-42(3,24-23-41(32,2)25-26-44(31,45)5)40(51)53-37(29-15-11-9-12-16-29)30-17-13-10-14-18-30;1-39-22-23-40(2,37(47)50-35(28-14-10-8-11-15-28)29-16-12-9-13-17-29)27-31(39)30-26-32(45)36-41(3)20-19-34(46)44(6,38(48)49-7)33(41)18-21-43(36,5)42(30,4)25-24-39;1-38-21-22-39(2,37(48)49-34(27-13-9-7-10-14-27)28-15-11-8-12-16-28)26-30(38)29-25-31(44)35-40(3)19-18-33(45)43(6,36(46)47)32(40)17-20-42(35,5)41(29,4)24-23-38;1-2-3(4)5;1-2/h10-19,28,33,35-36,38-39H,9,20-27,29H2,1-8H3;9-18,27,32,34-35,37-38H,8,19-26,28H2,1-7H3,(H,49,50);8-17,26,31,33-36,46H,18-25,27H2,1-7H3;7-16,25,30,32-35,45H,17-24,26H2,1-6H3,(H,46,47);2H2,1H3,(H,4,5);1H3/t33-,35+,36-,39+,42+,43-,44-,45+,46+,47-;32-,34+,35-,38+,41+,42-,43-,44+,45+,46-;31-,33+,34-,36+,39+,40-,41-,42+,43+,44-;30-,32+,33-,35+,38+,39-,40-,41+,42+,43-;;/m0000../s1
InChIKeyDRCKEMUCJVIILW-CXKHRQQOSA-N
MW3023.80 g/mol
LogP38.53
Rot. Bonds25

About (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid

(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid (PubChem CID 164975143) has the molecular formula C184H237IO28 and a molecular weight of 3023.80 g/mol. Its IUPAC name is (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid.

Molecular Properties

Compound Name(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid
PubChem CID164975143
Molecular FormulaC184H237IO28
Molecular Weight3023.80 g/mol
Exact Mass3021.62
IUPAC Name(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid
SMILESCCC(=O)O.CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC(c5ccccc5)c5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)O.CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC(c5ccccc5)c5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OC.CI.COC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O.C[C@]1(C(=O)OC(c2ccccc2)c2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C47H60O7.C46H58O7.C44H56O6.C43H54O6.C3H6O2.CH3I/c1-9-37(49)53-36-21-22-44(4)35(47(36,7)41(51)52-8)20-23-46(6)39(44)34(48)28-32-33-29-43(3,25-24-42(33,2)26-27-45(32,46)5)40(50)54-38(30-16-12-10-13-17-30)31-18-14-11-15-19-31;1-8-36(48)52-35-20-21-43(4)34(46(35,7)39(49)50)19-22-45(6)38(43)33(47)27-31-32-28-42(3,24-23-41(32,2)25-26-44(31,45)5)40(51)53-37(29-15-11-9-12-16-29)30-17-13-10-14-18-30;1-39-22-23-40(2,37(47)50-35(28-14-10-8-11-15-28)29-16-12-9-13-17-29)27-31(39)30-26-32(45)36-41(3)20-19-34(46)44(6,38(48)49-7)33(41)18-21-43(36,5)42(30,4)25-24-39;1-38-21-22-39(2,37(48)49-34(27-13-9-7-10-14-27)28-15-11-8-12-16-28)26-30(38)29-25-31(44)35-40(3)19-18-33(45)43(6,36(46)47)32(40)17-20-42(35,5)41(29,4)24-23-38;1-2-3(4)5;1-2/h10-19,28,33,35-36,38-39H,9,20-27,29H2,1-8H3;9-18,27,32,34-35,37-38H,8,19-26,28H2,1-7H3,(H,49,50);8-17,26,31,33-36,46H,18-25,27H2,1-7H3;7-16,25,30,32-35,45H,17-24,26H2,1-6H3,(H,46,47);2H2,1H3,(H,4,5);1H3/t33-,35+,36-,39+,42+,43-,44-,45+,46+,47-;32-,34+,35-,38+,41+,42-,43-,44+,45+,46-;31-,33+,34-,36+,39+,40-,41-,42+,43+,44-;30-,32+,33-,35+,38+,39-,40-,41+,42+,43-;;/m0000../s1
InChIKeyDRCKEMUCJVIILW-CXKHRQQOSA-N
XLogP38.53
TPSA431.04 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003023.80
LogP ≤ 538.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid with MolForge

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Related Compounds

(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-methoxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 162719218
benzhydryl (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 71669727
2-O-benzhydryl 9-O-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(2-methoxyacetyl)oxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
CID 164725298
2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(2R)-2-methoxypropanoyl]oxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
CID 164725264
benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 71677384
benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 174159069
methyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 124722535
methyl (2S,4aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10950995
methyl (2S,4aS,6aR,6aR,6bS,8aS,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 11908326
propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 142168518
methane;methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 144693400

Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid?
The IUPAC name of (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid (CID 164975143) is (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid.
What is the SMILES notation for (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid?
The canonical SMILES for (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid is CCC(=O)O.CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC(c5ccccc5)c5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)O.CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC(c5ccccc5)c5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OC.CI.COC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O.C[C@]1(C(=O)OC(c2ccccc2)c2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid?
The InChIKey is DRCKEMUCJVIILW-CXKHRQQOSA-N. The full InChI is InChI=1S/C47H60O7.C46H58O7.C44H56O6.C43H54O6.C3H6O2.CH3I/c1-9-37(49)53-36-21-22-44(4)35(47(36,7)41(51)52-8)20-23-46(6)39(44)34(48)28-32-33-29-43(3,25-24-42(33,2)26-27-45(32,46)5)40(50)54-38(30-16-12-10-13-17-30)31-18-14-11-15-19-31;1-8-36(48)52-35-20-21-43(4)34(46(35,7)39(49)50)19-22-45(6)38(43)33(47)27-31-32-28-42(3,24-23-41(32,2)25-26-44(31,45)5)40(51)53-37(29-15-11-9-12-16-29)30-17-13-10-14-18-30;1-39-22-23-40(2,37(47)50-35(28-14-10-8-11-15-28)29-16-12-9-13-17-29)27-31(39)30-26-32(45)36-41(3)20-19-34(46)44(6,38(48)49-7)33(41)18-21-43(36,5)42(30,4)25-24-39;1-38-21-22-39(2,37(48)49-34(27-13-9-7-10-14-27)28-15-11-8-12-16-28)26-30(38)29-25-31(44)35-40(3)19-18-33(45)43(6,36(46)47)32(40)17-20-42(35,5)41(29,4)24-23-38;1-2-3(4)5;1-2/h10-19,28,33,35-36,38-39H,9,20-27,29H2,1-8H3;9-18,27,32,34-35,37-38H,8,19-26,28H2,1-7H3,(H,49,50);8-17,26,31,33-36,46H,18-25,27H2,1-7H3;7-16,25,30,32-35,45H,17-24,26H2,1-6H3,(H,46,47);2H2,1H3,(H,4,5);1H3/t33-,35+,36-,39+,42+,43-,44-,45+,46+,47-;32-,34+,35-,38+,41+,42-,43-,44+,45+,46-;31-,33+,34-,36+,39+,40-,41-,42+,43+,44-;30-,32+,33-,35+,38+,39-,40-,41+,42+,43-;;/m0000../s1.
What are the key properties of (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid?
(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid has a molecular weight of 3023.80 g/mol, XLogP of 38.53, 25 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-benzhydryloxycarbonyl-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-10-propanoyloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;iodomethane;propanoic acid is sourced from PubChem (CID 164975143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).