(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one

C147H187Cl2N3O30 — CID 165079967

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one
SMILESCCc1oc(=O)oc1CO.CCc1oc(=O)oc1COC(=O)N[C@]1(C)[C@@H](OC(=O)C2CC2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C.CCc1oc(=O)oc1COC(=O)N[C@]1(C)[C@@H](OC(=O)C2CC2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OC(c4ccccc4)c4ccccc4)CC[C@]3(C)CC[C@]21C.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](OC(=O)C6CC6)[C@@](C)(N=C=O)[C@@H]5CC[C@]43C)[C@@H]2C1.ClCCl
InChIInChI=1S/C53H65NO10.C47H57NO6.C40H55NO10.C6H8O4.CH2Cl2/c1-8-38-39(62-47(59)61-38)31-60-46(58)54-53(7)40-21-24-52(6)43(50(40,4)23-22-41(53)63-44(56)34-19-20-34)37(55)29-35-36-30-49(3,26-25-48(36,2)27-28-51(35,52)5)45(57)64-42(32-15-11-9-12-16-32)33-17-13-10-14-18-33;1-42-23-24-43(2,41(52)54-38(30-13-9-7-10-14-30)31-15-11-8-12-16-31)28-34(42)33-27-35(50)39-44(3)21-20-37(53-40(51)32-17-18-32)47(6,48-29-49)36(44)19-22-46(39,5)45(33,4)26-25-42;1-8-26-27(50-34(47)49-26)21-48-33(46)41-40(7)28-11-14-39(6)30(37(28,4)13-12-29(40)51-31(43)22-9-10-22)25(42)19-23-24-20-36(3,32(44)45)16-15-35(24,2)17-18-38(23,39)5;1-2-4-5(3-7)10-6(8)9-4;2-1-3/h9-18,29,34,36,40-43H,8,19-28,30-31H2,1-7H3,(H,54,58);7-16,27,32,34,36-39H,17-26,28H2,1-6H3;19,22,24,28-30H,8-18,20-21H2,1-7H3,(H,41,46)(H,44,45);7H,2-3H2,1H3;1H2/t36-,40+,41-,43+,48+,49-,50-,51+,52+,53-;34-,36+,37-,39+,42+,43-,44-,45+,46+,47-;24-,28+,29-,30+,35+,36-,37-,38+,39+,40-;;/m000../s1
InChIKeyUYMQGQDTQVMKDX-FMAIAXQVSA-N
MW2547.01 g/mol
LogP28.93
Rot. Bonds26

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one (PubChem CID 165079967) has the molecular formula C147H187Cl2N3O30 and a molecular weight of 2547.01 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one
PubChem CID165079967
Molecular FormulaC147H187Cl2N3O30
Molecular Weight2547.01 g/mol
Exact Mass2544.26
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one
SMILESCCc1oc(=O)oc1CO.CCc1oc(=O)oc1COC(=O)N[C@]1(C)[C@@H](OC(=O)C2CC2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C.CCc1oc(=O)oc1COC(=O)N[C@]1(C)[C@@H](OC(=O)C2CC2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OC(c4ccccc4)c4ccccc4)CC[C@]3(C)CC[C@]21C.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](OC(=O)C6CC6)[C@@](C)(N=C=O)[C@@H]5CC[C@]43C)[C@@H]2C1.ClCCl
InChIInChI=1S/C53H65NO10.C47H57NO6.C40H55NO10.C6H8O4.CH2Cl2/c1-8-38-39(62-47(59)61-38)31-60-46(58)54-53(7)40-21-24-52(6)43(50(40,4)23-22-41(53)63-44(56)34-19-20-34)37(55)29-35-36-30-49(3,26-25-48(36,2)27-28-51(35,52)5)45(57)64-42(32-15-11-9-12-16-32)33-17-13-10-14-18-33;1-42-23-24-43(2,41(52)54-38(30-13-9-7-10-14-30)31-15-11-8-12-16-31)28-34(42)33-27-35(50)39-44(3)21-20-37(53-40(51)32-17-18-32)47(6,48-29-49)36(44)19-22-46(39,5)45(33,4)26-25-42;1-8-26-27(50-34(47)49-26)21-48-33(46)41-40(7)28-11-14-39(6)30(37(28,4)13-12-29(40)51-31(43)22-9-10-22)25(42)19-23-24-20-36(3,32(44)45)16-15-35(24,2)17-18-38(23,39)5;1-2-4-5(3-7)10-6(8)9-4;2-1-3/h9-18,29,34,36,40-43H,8,19-28,30-31H2,1-7H3,(H,54,58);7-16,27,32,34,36-39H,17-26,28H2,1-6H3;19,22,24,28-30H,8-18,20-21H2,1-7H3,(H,41,46)(H,44,45);7H,2-3H2,1H3;1H2/t36-,40+,41-,43+,48+,49-,50-,51+,52+,53-;34-,36+,37-,39+,42+,43-,44-,45+,46+,47-;24-,28+,29-,30+,35+,36-,37-,38+,39+,40-;;/m000../s1
InChIKeyUYMQGQDTQVMKDX-FMAIAXQVSA-N
XLogP28.93
TPSA476.38 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002547.01
LogP ≤ 528.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid
CID 162719212
benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-13-oxo-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 164725323
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonylamino]-10-propoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 155047213
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
(2S,4aS,6aR,6aS,6bR,9S,10S,12aS,14bR)-9-acetamido-2,4a,6a,6b,9,12a-hexamethyl-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxy]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 155057101
2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-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-2,9-dicarboxylate
CID 170452223
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)-2,4a,6a,6b,9,12a-hexamethyl-10-[(1-methylcyclopropanecarbonyl)amino]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate
CID 164725349
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[[5-(hydroxymethyl)-2-oxo-1,3-dioxol-4-yl]methoxy]-2-oxoethoxy]-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-carboxylic acid
CID 164725409
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-methoxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-9-[(2-oxo-5-propan-2-yl-1,3-dioxol-4-yl)methoxycarbonyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(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;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-methoxy-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;4-(bromomethyl)-5-propan-2-yl-1,3-dioxol-2-one;dichloromethane;methane;2,2,2-trifluoroacetaldehyde
CID 165099541
(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,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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one (CID 165079967) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one is CCc1oc(=O)oc1CO.CCc1oc(=O)oc1COC(=O)N[C@]1(C)[C@@H](OC(=O)C2CC2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C.CCc1oc(=O)oc1COC(=O)N[C@]1(C)[C@@H](OC(=O)C2CC2)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OC(c4ccccc4)c4ccccc4)CC[C@]3(C)CC[C@]21C.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](OC(=O)C6CC6)[C@@](C)(N=C=O)[C@@H]5CC[C@]43C)[C@@H]2C1.ClCCl.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one?
The InChIKey is UYMQGQDTQVMKDX-FMAIAXQVSA-N. The full InChI is InChI=1S/C53H65NO10.C47H57NO6.C40H55NO10.C6H8O4.CH2Cl2/c1-8-38-39(62-47(59)61-38)31-60-46(58)54-53(7)40-21-24-52(6)43(50(40,4)23-22-41(53)63-44(56)34-19-20-34)37(55)29-35-36-30-49(3,26-25-48(36,2)27-28-51(35,52)5)45(57)64-42(32-15-11-9-12-16-32)33-17-13-10-14-18-33;1-42-23-24-43(2,41(52)54-38(30-13-9-7-10-14-30)31-15-11-8-12-16-31)28-34(42)33-27-35(50)39-44(3)21-20-37(53-40(51)32-17-18-32)47(6,48-29-49)36(44)19-22-46(39,5)45(33,4)26-25-42;1-8-26-27(50-34(47)49-26)21-48-33(46)41-40(7)28-11-14-39(6)30(37(28,4)13-12-29(40)51-31(43)22-9-10-22)25(42)19-23-24-20-36(3,32(44)45)16-15-35(24,2)17-18-38(23,39)5;1-2-4-5(3-7)10-6(8)9-4;2-1-3/h9-18,29,34,36,40-43H,8,19-28,30-31H2,1-7H3,(H,54,58);7-16,27,32,34,36-39H,17-26,28H2,1-6H3;19,22,24,28-30H,8-18,20-21H2,1-7H3,(H,41,46)(H,44,45);7H,2-3H2,1H3;1H2/t36-,40+,41-,43+,48+,49-,50-,51+,52+,53-;34-,36+,37-,39+,42+,43-,44-,45+,46+,47-;24-,28+,29-,30+,35+,36-,37-,38+,39+,40-;;/m000../s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one?
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one has a molecular weight of 2547.01 g/mol, XLogP of 28.93, 26 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylic acid;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-[(5-ethyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-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-carboxylate;benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-(cyclopropanecarbonyloxy)-9-isocyanato-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-carboxylate;dichloromethane;4-ethyl-5-(hydroxymethyl)-1,3-dioxol-2-one is sourced from PubChem (CID 165079967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).