(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane

C173H256Cl2N4O72 — CID 160577795

IUPAC(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane
SMILESC1CCOC1.CC(=O)C[C@@H]1OC(C)(C)OC1=O.CC(=O)C[C@H](O)C(=O)O[C@@H](C)C(=O)OC(C)(C)C.CC(=O)C[C@H](OC(=O)OC(C)(C)C)C(=O)O[C@@H](C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.C[C@@H](O)C(=O)OC(C)(C)C.C[C@H](OC(=O)[C@@H](O)CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.C[C@H](OC(=O)[C@H](CC(=O)O)OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.C[C@H](OC(=O)[C@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)OC(C)(C)C)C(=O)O[C@@H](C)C(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.ClCCl
InChIInChI=1S/C34H45NO11.C24H27NO10.C20H29NO11.C18H21NO3.C17H28O8.C16H26O9.C12H20O6.C10H18O5.C8H12O4.C7H14O3.C4H8O.C2H6O.CH2Cl2/c1-18-10-11-20-16-23-34(40)13-12-21(27-33(34,14-15-35(23)9)25(20)26(18)44-27)42-24(36)17-22(43-30(39)46-32(6,7)8)29(38)41-19(2)28(37)45-31(3,4)5;1-11(21(29)30)33-22(31)14(27)10-17(28)34-15-5-6-24(32)16-9-12-3-4-13(26)19-18(12)23(24,20(15)35-19)7-8-25(16)2;1-11(16(25)30-19(2,3)4)28-17(26)12(29-18(27)31-20(5,6)7)10-15(24)32-21-13(22)8-9-14(21)23;1-10-3-4-11-9-13-18(21)6-5-12(20)16-17(18,7-8-19(13)2)14(11)15(10)22-16;1-10(18)9-12(23-15(21)25-17(6,7)8)14(20)22-11(2)13(19)24-16(3,4)5;1-9(12(19)24-15(2,3)4)22-13(20)10(8-11(17)18)23-14(21)25-16(5,6)7;1-7(13)6-9(14)11(16)17-8(2)10(15)18-12(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5(9)4-6-7(10)12-8(2,3)11-6;1-5(8)6(9)10-7(2,3)4;1-2-4-5-3-1;1-2-3;2-1-3/h10-12,19,22-23,27,40H,13-17H2,1-9H3;3-5,11,14,16,20,26-27,32H,6-10H2,1-2H3,(H,29,30);11-12H,8-10H2,1-7H3;3-4,13,16,21H,5-9H2,1-2H3;11-12H,9H2,1-8H3;9-10H,8H2,1-7H3,(H,17,18);8-9,14H,6H2,1-5H3;1-6H3;6H,4H2,1-3H3;5,8H,1-4H3;1-4H2;3H,2H2,1H3;1H2/t19-,22-,23+,27-,33-,34+;11-,14-,16+,20-,23-,24+;11-,12-;13-,16+,17+,18-;11-,12-;9-,10-;8-,9-;;6-;5-;;;/m0001000.01.../s1
InChIKeyRBJNVVIPFQXEQG-PUBSCNAXSA-N
MW3614.81 g/mol
LogP18.36
Rot. Bonds40

About (2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane

(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane (PubChem CID 160577795) has the molecular formula C173H256Cl2N4O72 and a molecular weight of 3614.81 g/mol. Its IUPAC name is (2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane.

Molecular Properties

Compound Name(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane
PubChem CID160577795
Molecular FormulaC173H256Cl2N4O72
Molecular Weight3614.81 g/mol
Exact Mass3611.59
IUPAC Name(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane
SMILESC1CCOC1.CC(=O)C[C@@H]1OC(C)(C)OC1=O.CC(=O)C[C@H](O)C(=O)O[C@@H](C)C(=O)OC(C)(C)C.CC(=O)C[C@H](OC(=O)OC(C)(C)C)C(=O)O[C@@H](C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.C[C@@H](O)C(=O)OC(C)(C)C.C[C@H](OC(=O)[C@@H](O)CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.C[C@H](OC(=O)[C@H](CC(=O)O)OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.C[C@H](OC(=O)[C@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)OC(C)(C)C)C(=O)O[C@@H](C)C(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.ClCCl
InChIInChI=1S/C34H45NO11.C24H27NO10.C20H29NO11.C18H21NO3.C17H28O8.C16H26O9.C12H20O6.C10H18O5.C8H12O4.C7H14O3.C4H8O.C2H6O.CH2Cl2/c1-18-10-11-20-16-23-34(40)13-12-21(27-33(34,14-15-35(23)9)25(20)26(18)44-27)42-24(36)17-22(43-30(39)46-32(6,7)8)29(38)41-19(2)28(37)45-31(3,4)5;1-11(21(29)30)33-22(31)14(27)10-17(28)34-15-5-6-24(32)16-9-12-3-4-13(26)19-18(12)23(24,20(15)35-19)7-8-25(16)2;1-11(16(25)30-19(2,3)4)28-17(26)12(29-18(27)31-20(5,6)7)10-15(24)32-21-13(22)8-9-14(21)23;1-10-3-4-11-9-13-18(21)6-5-12(20)16-17(18,7-8-19(13)2)14(11)15(10)22-16;1-10(18)9-12(23-15(21)25-17(6,7)8)14(20)22-11(2)13(19)24-16(3,4)5;1-9(12(19)24-15(2,3)4)22-13(20)10(8-11(17)18)23-14(21)25-16(5,6)7;1-7(13)6-9(14)11(16)17-8(2)10(15)18-12(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5(9)4-6-7(10)12-8(2,3)11-6;1-5(8)6(9)10-7(2,3)4;1-2-4-5-3-1;1-2-3;2-1-3/h10-12,19,22-23,27,40H,13-17H2,1-9H3;3-5,11,14,16,20,26-27,32H,6-10H2,1-2H3,(H,29,30);11-12H,8-10H2,1-7H3;3-4,13,16,21H,5-9H2,1-2H3;11-12H,9H2,1-8H3;9-10H,8H2,1-7H3,(H,17,18);8-9,14H,6H2,1-5H3;1-6H3;6H,4H2,1-3H3;5,8H,1-4H3;1-4H2;3H,2H2,1H3;1H2/t19-,22-,23+,27-,33-,34+;11-,14-,16+,20-,23-,24+;11-,12-;13-,16+,17+,18-;11-,12-;9-,10-;8-,9-;;6-;5-;;;/m0001000.01.../s1
InChIKeyRBJNVVIPFQXEQG-PUBSCNAXSA-N
XLogP18.36
TPSA1022.72 Ų
H-Bond Donors10
H-Bond Acceptors73
Rotatable Bonds40
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003614.81
LogP ≤ 518.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1073

Analyze (2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane with MolForge

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Related Compounds

(2S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxypropanoate;(2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxypropanoic acid;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxypropanoate;(2S)-2-hydroxypropanoic acid;oxolane;dihydrochloride
CID 160827919
[(2S)-1-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(2S)-1-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;dichloromethane;[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;(2S)-2-hydroxypropanoic acid;(2S)-2-[(2S)-2-octadecanoyloxypropanoyl]oxypropanoic acid;oxolane
CID 158721135
(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(3S)-4-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid;1-O-[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 4-O-tert-butyl (2S)-2-acetyloxybutanedioate;(2S)-2-[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-phenylacetic acid;4-O-tert-butyl 1-O-[(1S)-2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-phenylethyl] (2S)-2-acetyloxybutanedioate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetyloxy-4-oxopentanoate;(2S)-2-hydroxy-2-phenylacetic acid;oxolane
CID 157142833
(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride
CID 159953068
(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid
CID 129199090
(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoic acid
CID 122681409
4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate
CID 122670464
(2S)-2-[(2S)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 140789265
(2S)-2-[(2S)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 140789366
2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-hydroxypropanoyloxy)-4-oxobutanoyl]oxybutanedioic acid
CID 129161748
(2R)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid
CID 154586254
(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate;4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;chloro(diazenyl)diazene;(2,5-dioxopyrrolidin-1-yl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride
CID 159767030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane?
The IUPAC name of (2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane (CID 160577795) is (2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane.
What is the SMILES notation for (2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane?
The canonical SMILES for (2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane is C1CCOC1.CC(=O)C[C@@H]1OC(C)(C)OC1=O.CC(=O)C[C@H](O)C(=O)O[C@@H](C)C(=O)OC(C)(C)C.CC(=O)C[C@H](OC(=O)OC(C)(C)C)C(=O)O[C@@H](C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.C[C@@H](O)C(=O)OC(C)(C)C.C[C@H](OC(=O)[C@@H](O)CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.C[C@H](OC(=O)[C@H](CC(=O)O)OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.C[C@H](OC(=O)[C@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)OC(C)(C)C)C(=O)O[C@@H](C)C(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.ClCCl.
What is the InChIKey of (2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane?
The InChIKey is RBJNVVIPFQXEQG-PUBSCNAXSA-N. The full InChI is InChI=1S/C34H45NO11.C24H27NO10.C20H29NO11.C18H21NO3.C17H28O8.C16H26O9.C12H20O6.C10H18O5.C8H12O4.C7H14O3.C4H8O.C2H6O.CH2Cl2/c1-18-10-11-20-16-23-34(40)13-12-21(27-33(34,14-15-35(23)9)25(20)26(18)44-27)42-24(36)17-22(43-30(39)46-32(6,7)8)29(38)41-19(2)28(37)45-31(3,4)5;1-11(21(29)30)33-22(31)14(27)10-17(28)34-15-5-6-24(32)16-9-12-3-4-13(26)19-18(12)23(24,20(15)35-19)7-8-25(16)2;1-11(16(25)30-19(2,3)4)28-17(26)12(29-18(27)31-20(5,6)7)10-15(24)32-21-13(22)8-9-14(21)23;1-10-3-4-11-9-13-18(21)6-5-12(20)16-17(18,7-8-19(13)2)14(11)15(10)22-16;1-10(18)9-12(23-15(21)25-17(6,7)8)14(20)22-11(2)13(19)24-16(3,4)5;1-9(12(19)24-15(2,3)4)22-13(20)10(8-11(17)18)23-14(21)25-16(5,6)7;1-7(13)6-9(14)11(16)17-8(2)10(15)18-12(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5(9)4-6-7(10)12-8(2,3)11-6;1-5(8)6(9)10-7(2,3)4;1-2-4-5-3-1;1-2-3;2-1-3/h10-12,19,22-23,27,40H,13-17H2,1-9H3;3-5,11,14,16,20,26-27,32H,6-10H2,1-2H3,(H,29,30);11-12H,8-10H2,1-7H3;3-4,13,16,21H,5-9H2,1-2H3;11-12H,9H2,1-8H3;9-10H,8H2,1-7H3,(H,17,18);8-9,14H,6H2,1-5H3;1-6H3;6H,4H2,1-3H3;5,8H,1-4H3;1-4H2;3H,2H2,1H3;1H2/t19-,22-,23+,27-,33-,34+;11-,14-,16+,20-,23-,24+;11-,12-;13-,16+,17+,18-;11-,12-;9-,10-;8-,9-;;6-;5-;;;/m0001000.01.../s1.
What are the key properties of (2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane?
(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane has a molecular weight of 3614.81 g/mol, XLogP of 18.36, 40 rotatable bonds, 10 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;tert-butyl (2R)-2-hydroxypropanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;(5S)-2,2-dimethyl-5-(2-oxopropyl)-1,3-dioxolan-4-one;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanedioate;ethanol;(3S)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-hydroxy-4-oxopentanoate;[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxopentanoate;oxolane is sourced from PubChem (CID 160577795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).