(2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride

C237H266ClF9N10O74 — CID 157218693

IUPAC(2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride
SMILESC.C.C.C.CC(=O)CCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.CC(=O)CCC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CC(=O)[C@@H](O)CC(=O)OC1=CC[C@@]2(OC(=O)C[C@H](O)C(=O)O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.CC(=O)[C@@H](O)CC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CC(C)C(=O)N[C@@H](CC(=O)OC1=CC[C@@]2(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.CC(C)C(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.C[C@H](OC(=O)[C@@H](O)c1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.Cl.O=CC(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/C32H39N3O13.C30H31NO9.C30H31NO8.C29H31NO7.C28H29NO8.C27H27NO7.C26H29NO11.C25H29NO8.3C2HF3O.4CH4.ClH/c1-14(2)27(40)33-17(29(42)43)12-22(38)46-20-7-8-32(48-23(39)13-18(30(44)45)34-28(41)15(3)36)21-11-16-5-6-19(37)25-24(16)31(32,26(20)47-25)9-10-35(21)4;1-16(32)20(34)15-23(35)39-25(17-6-4-3-5-7-17)28(36)38-21-10-11-30(37)22-14-18-8-9-19(33)26-24(18)29(30,27(21)40-26)12-13-31(22)2;1-17(32)8-11-23(34)38-25(18-6-4-3-5-7-18)28(35)37-21-12-13-30(36)22-16-19-9-10-20(33)26-24(19)29(30,27(21)39-26)14-15-31(22)2;1-16(2)26(32)37-23(17-7-5-4-6-8-17)27(33)35-20-11-12-29(34)21-15-18-9-10-19(31)24-22(18)28(29,25(20)36-24)13-14-30(21)3;1-15(35-26(33)22(31)16-6-4-3-5-7-16)25(32)36-19-10-11-28(34)20-14-17-8-9-18(30)23-21(17)27(28,24(19)37-23)12-13-29(20)2;1-15(29)33-22(16-6-4-3-5-7-16)25(31)34-19-10-11-27(32)20-14-17-8-9-18(30)23-21(17)26(27,24(19)35-23)12-13-28(20)2;1-12(28)15(30)10-19(32)36-17-5-6-26(38-20(33)11-16(31)24(34)35)18-9-13-3-4-14(29)22-21(13)25(26,23(17)37-22)7-8-27(18)2;1-13(27)4-7-19(29)32-14(2)23(30)33-17-8-9-25(31)18-12-15-5-6-16(28)21-20(15)24(25,22(17)34-21)10-11-26(18)3;3*3-2(4,5)1-6;;;;;/h5-7,14-15,17-18,21,26,36-37H,8-13H2,1-4H3,(H,33,40)(H,34,41)(H,42,43)(H,44,45);3-10,20,22,25,27,33-34,37H,11-15H2,1-2H3;3-7,9-10,12,22,25,27,33,36H,8,11,13-16H2,1-2H3;4-11,16,21,23,25,31,34H,12-15H2,1-3H3;3-10,15,20,22,24,30-31,34H,11-14H2,1-2H3;3-10,20,22,24,30,32H,11-14H2,1-2H3;3-5,15-16,18,23,29-31H,6-11H2,1-2H3,(H,34,35);5-6,8,14,18,22,28,31H,4,7,9-12H2,1-3H3;3*1H;4*1H4;1H/t15-,17-,18-,21+,26-,31-,32+;20-,22+,25-,27-,29-,30+;22-,25+,27+,29+,30-;21-,23+,25+,28+,29-;15-,20+,22-,24-,27-,28+;20-,22+,24+,26+,27-;15-,16-,18+,23-,25-,26+;14-,18+,22-,24-,25+;;;;;;;;/m00110100......../s1
InChIKeyWZPCVXGEIPNKHK-VWUFXTOFSA-N
MW4645.17 g/mol
LogP18.64
Rot. Bonds54

About (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride

(2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride (PubChem CID 157218693) has the molecular formula C237H266ClF9N10O74 and a molecular weight of 4645.17 g/mol. Its IUPAC name is (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride.

Molecular Properties

Compound Name(2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride
PubChem CID157218693
Molecular FormulaC237H266ClF9N10O74
Molecular Weight4645.17 g/mol
Exact Mass4641.69
IUPAC Name(2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride
SMILESC.C.C.C.CC(=O)CCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.CC(=O)CCC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CC(=O)[C@@H](O)CC(=O)OC1=CC[C@@]2(OC(=O)C[C@H](O)C(=O)O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.CC(=O)[C@@H](O)CC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CC(C)C(=O)N[C@@H](CC(=O)OC1=CC[C@@]2(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.CC(C)C(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.C[C@H](OC(=O)[C@@H](O)c1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.Cl.O=CC(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/C32H39N3O13.C30H31NO9.C30H31NO8.C29H31NO7.C28H29NO8.C27H27NO7.C26H29NO11.C25H29NO8.3C2HF3O.4CH4.ClH/c1-14(2)27(40)33-17(29(42)43)12-22(38)46-20-7-8-32(48-23(39)13-18(30(44)45)34-28(41)15(3)36)21-11-16-5-6-19(37)25-24(16)31(32,26(20)47-25)9-10-35(21)4;1-16(32)20(34)15-23(35)39-25(17-6-4-3-5-7-17)28(36)38-21-10-11-30(37)22-14-18-8-9-19(33)26-24(18)29(30,27(21)40-26)12-13-31(22)2;1-17(32)8-11-23(34)38-25(18-6-4-3-5-7-18)28(35)37-21-12-13-30(36)22-16-19-9-10-20(33)26-24(19)29(30,27(21)39-26)14-15-31(22)2;1-16(2)26(32)37-23(17-7-5-4-6-8-17)27(33)35-20-11-12-29(34)21-15-18-9-10-19(31)24-22(18)28(29,25(20)36-24)13-14-30(21)3;1-15(35-26(33)22(31)16-6-4-3-5-7-16)25(32)36-19-10-11-28(34)20-14-17-8-9-18(30)23-21(17)27(28,24(19)37-23)12-13-29(20)2;1-15(29)33-22(16-6-4-3-5-7-16)25(31)34-19-10-11-27(32)20-14-17-8-9-18(30)23-21(17)26(27,24(19)35-23)12-13-28(20)2;1-12(28)15(30)10-19(32)36-17-5-6-26(38-20(33)11-16(31)24(34)35)18-9-13-3-4-14(29)22-21(13)25(26,23(17)37-22)7-8-27(18)2;1-13(27)4-7-19(29)32-14(2)23(30)33-17-8-9-25(31)18-12-15-5-6-16(28)21-20(15)24(25,22(17)34-21)10-11-26(18)3;3*3-2(4,5)1-6;;;;;/h5-7,14-15,17-18,21,26,36-37H,8-13H2,1-4H3,(H,33,40)(H,34,41)(H,42,43)(H,44,45);3-10,20,22,25,27,33-34,37H,11-15H2,1-2H3;3-7,9-10,12,22,25,27,33,36H,8,11,13-16H2,1-2H3;4-11,16,21,23,25,31,34H,12-15H2,1-3H3;3-10,15,20,22,24,30-31,34H,11-14H2,1-2H3;3-10,20,22,24,30,32H,11-14H2,1-2H3;3-5,15-16,18,23,29-31H,6-11H2,1-2H3,(H,34,35);5-6,8,14,18,22,28,31H,4,7,9-12H2,1-3H3;3*1H;4*1H4;1H/t15-,17-,18-,21+,26-,31-,32+;20-,22+,25-,27-,29-,30+;22-,25+,27+,29+,30-;21-,23+,25+,28+,29-;15-,20+,22-,24-,27-,28+;20-,22+,24+,26+,27-;15-,16-,18+,23-,25-,26+;14-,18+,22-,24-,25+;;;;;;;;/m00110100......../s1
InChIKeyWZPCVXGEIPNKHK-VWUFXTOFSA-N
XLogP18.64
TPSA1194.52 Ų
H-Bond Donors24
H-Bond Acceptors79
Rotatable Bonds54
Heavy Atoms331
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004645.17
LogP ≤ 518.64
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1079

Analyze (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate;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-methylpropanoylamino)-4-oxobutanoic acid;[(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] (3S)-3-amino-4-oxopentanoate;[(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] (2S)-4-methyl-2-(2-methylpropanoylamino)pentanoate;[(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] (2S)-2-methyl-3-phenylpropanoate;[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoyloxy]-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(2-methylpropanoylamino)propanoate;methane;bis(2,2,2-trifluoroacetaldehyde)
CID 161253276
[(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] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate;[(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] (3S)-3-amino-4-oxopentanoate;[(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] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;[(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] (2S)-2-methyl-3-phenylpropanoate;[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoyloxy]-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate;methane
CID 157209052
[(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] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde
CID 158408866
(2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid
CID 122681432
(2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
CID 140789135
(2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
CID 140789242
(2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
CID 140789230
[(1S)-2-[[(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-oxo-1-phenylethyl] 2-acetyloxypropanoate
CID 140789290
(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-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 122682218
(2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 129181143
[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
CID 129181096
[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-acetyloxy-2-phenylacetate;(3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-acetyloxy-4-oxobutanoic acid;(3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-dec-9-enoyloxy-4-oxobutanoic acid;[(2S)-1-[[(4R,4aS)-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] dec-9-enoate;[(2S)-1-[[(4R,4aS)-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] (2S)-2-phenylpropanoate
CID 159228411

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride?
The IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride (CID 157218693) is (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride.
What is the SMILES notation for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride?
The canonical SMILES for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride is C.C.C.C.CC(=O)CCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.CC(=O)CCC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CC(=O)[C@@H](O)CC(=O)OC1=CC[C@@]2(OC(=O)C[C@H](O)C(=O)O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.CC(=O)[C@@H](O)CC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CC(C)C(=O)N[C@@H](CC(=O)OC1=CC[C@@]2(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.CC(C)C(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.C[C@H](OC(=O)[C@@H](O)c1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.Cl.O=CC(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F.
What is the InChIKey of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride?
The InChIKey is WZPCVXGEIPNKHK-VWUFXTOFSA-N. The full InChI is InChI=1S/C32H39N3O13.C30H31NO9.C30H31NO8.C29H31NO7.C28H29NO8.C27H27NO7.C26H29NO11.C25H29NO8.3C2HF3O.4CH4.ClH/c1-14(2)27(40)33-17(29(42)43)12-22(38)46-20-7-8-32(48-23(39)13-18(30(44)45)34-28(41)15(3)36)21-11-16-5-6-19(37)25-24(16)31(32,26(20)47-25)9-10-35(21)4;1-16(32)20(34)15-23(35)39-25(17-6-4-3-5-7-17)28(36)38-21-10-11-30(37)22-14-18-8-9-19(33)26-24(18)29(30,27(21)40-26)12-13-31(22)2;1-17(32)8-11-23(34)38-25(18-6-4-3-5-7-18)28(35)37-21-12-13-30(36)22-16-19-9-10-20(33)26-24(19)29(30,27(21)39-26)14-15-31(22)2;1-16(2)26(32)37-23(17-7-5-4-6-8-17)27(33)35-20-11-12-29(34)21-15-18-9-10-19(31)24-22(18)28(29,25(20)36-24)13-14-30(21)3;1-15(35-26(33)22(31)16-6-4-3-5-7-16)25(32)36-19-10-11-28(34)20-14-17-8-9-18(30)23-21(17)27(28,24(19)37-23)12-13-29(20)2;1-15(29)33-22(16-6-4-3-5-7-16)25(31)34-19-10-11-27(32)20-14-17-8-9-18(30)23-21(17)26(27,24(19)35-23)12-13-28(20)2;1-12(28)15(30)10-19(32)36-17-5-6-26(38-20(33)11-16(31)24(34)35)18-9-13-3-4-14(29)22-21(13)25(26,23(17)37-22)7-8-27(18)2;1-13(27)4-7-19(29)32-14(2)23(30)33-17-8-9-25(31)18-12-15-5-6-16(28)21-20(15)24(25,22(17)34-21)10-11-26(18)3;3*3-2(4,5)1-6;;;;;/h5-7,14-15,17-18,21,26,36-37H,8-13H2,1-4H3,(H,33,40)(H,34,41)(H,42,43)(H,44,45);3-10,20,22,25,27,33-34,37H,11-15H2,1-2H3;3-7,9-10,12,22,25,27,33,36H,8,11,13-16H2,1-2H3;4-11,16,21,23,25,31,34H,12-15H2,1-3H3;3-10,15,20,22,24,30-31,34H,11-14H2,1-2H3;3-10,20,22,24,30,32H,11-14H2,1-2H3;3-5,15-16,18,23,29-31H,6-11H2,1-2H3,(H,34,35);5-6,8,14,18,22,28,31H,4,7,9-12H2,1-3H3;3*1H;4*1H4;1H/t15-,17-,18-,21+,26-,31-,32+;20-,22+,25-,27-,29-,30+;22-,25+,27+,29+,30-;21-,23+,25+,28+,29-;15-,20+,22-,24-,27-,28+;20-,22+,24+,26+,27-;15-,16-,18+,23-,25-,26+;14-,18+,22-,24-,25+;;;;;;;;/m00110100......../s1.
What are the key properties of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride?
(2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride has a molecular weight of 4645.17 g/mol, XLogP of 18.64, 54 rotatable bonds, 24 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(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] (2S)-2-acetyloxy-2-phenylacetate;[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] (3S)-3-hydroxy-4-oxopentanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 2-methylpropanoate;[(1S)-2-[[(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-oxo-1-phenylethyl] 4-oxopentanoate;[(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] 4-oxopentanoate;(2S)-4-[[(4R,4aS,7aR,12bS)-9-hydroxy-7-[(3S)-3-hydroxy-4-oxopentanoyl]oxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;tris(2,2,2-trifluoroacetaldehyde);hydrochloride is sourced from PubChem (CID 157218693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).