4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde)

C226H272F18N6O52 — CID 162140229

About 4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde)

4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde) (PubChem CID 162140229) has the molecular formula C226H272F18N6O52 and a molecular weight of 4246.62 g/mol. Its IUPAC name is 4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

• Compound Name: 4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde)
• PubChem CID: 162140229
• Molecular Formula: C226H272F18N6O52
• Molecular Weight: 4246.62 g/mol
• Exact Mass: 4243.85
• IUPAC Name: 4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde)
• SMILES: C.CC(=O)C[C@H](O)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5.CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5.CCCCCCCCCCCCCCCCCC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CN1CC[C@]23c4c5ccc(C=O)c4O[C@H]2C(OC(=O)[C@@H](OC(=O)CCC(=O)O)c2ccccc2)=CC[C@@]3(O)[C@H]1C5.C[C@H](OC(=O)[C@@H](C)c1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5.O=CC(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C44H59NO7.C44H57NO7.C39H57NO7.C30H29NO9.C30H31NO7.C26H29NO9.6C2HF3O.CH4/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-37(47)51-40(32-21-18-17-19-22-32)42(48)50-35-26-27-44(49)36-30-33-24-25-34(31-46)39-38(33)43(44,41(35)52-39)28-29-45(36)2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(42)45-28(2)37(43)46-31-22-23-39(44)32-26-29-20-21-30(27-41)35-34(29)38(39,36(31)47-35)24-25-40(32)3;1-31-14-13-29-24-18-7-8-19(16-32)25(24)40-27(29)20(11-12-30(29,37)21(31)15-18)38-28(36)26(17-5-3-2-4-6-17)39-23(35)10-9-22(33)34;1-17(19-7-5-4-6-8-19)27(33)36-18(2)28(34)37-22-11-12-30(35)23-15-20-9-10-21(16-32)25-24(20)29(30,26(22)38-25)13-14-31(23)3;1-13(29)10-17(30)24(32)34-14(2)23(31)35-18-6-7-26(33)19-11-15-4-5-16(12-28)21-20(15)25(26,22(18)36-21)8-9-27(19)3;6*3-2(4,5)1-6;/h17-19,21-22,24-26,31,36,40-41,49H,3-16,20,23,27-30H2,1-2H3;10-11,17-19,21-22,24-26,31,36,40-41,49H,3-9,12-16,20,23,27-30H2,1-2H3;20-22,27-28,32,36,44H,4-19,23-26H2,1-3H3;2-8,11,16,21,26-27,37H,9-10,12-15H2,1H3,(H,33,34);4-11,16-18,23,26,35H,12-15H2,1-3H3;4-6,12,14,17,19,22,30,33H,7-11H2,1-3H3;6*1H;1H4/b;11-10-;;;;;;;;;;;/t2*36-,40+,41+,43+,44-;28-,32+,36-,38-,39+;21-,26+,27+,29+,30-;17-,18-,23+,26-,29-,30+;14-,17-,19+,22-,25-,26+;;;;;;;/m110100......./s1
• InChIKey: ZJVGMPUVVGEJIP-XIIVDOOBSA-N
• XLogP: 36.26
• TPSA: 791.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 57
• Rotatable Bonds: 82
• Heavy Atoms: 302
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4246.62
LogP ≤ 5	36.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	57

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde)?

The IUPAC name of 4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde) (CID 162140229) is 4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde).

What is the SMILES notation for 4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde)?

The canonical SMILES for 4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde) is C.CC(=O)C[C@H](O)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5.CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5.CCCCCCCCCCCCCCCCCC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1.CN1CC[C@]23c4c5ccc(C=O)c4O[C@H]2C(OC(=O)[C@@H](OC(=O)CCC(=O)O)c2ccccc2)=CC[C@@]3(O)[C@H]1C5.C[C@H](OC(=O)[C@@H](C)c1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5.O=CC(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F.

What is the InChIKey of 4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde)?

The InChIKey is ZJVGMPUVVGEJIP-XIIVDOOBSA-N. The full InChI is InChI=1S/C44H59NO7.C44H57NO7.C39H57NO7.C30H29NO9.C30H31NO7.C26H29NO9.6C2HF3O.CH4/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-37(47)51-40(32-21-18-17-19-22-32)42(48)50-35-26-27-44(49)36-30-33-24-25-34(31-46)39-38(33)43(44,41(35)52-39)28-29-45(36)2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(42)45-28(2)37(43)46-31-22-23-39(44)32-26-29-20-21-30(27-41)35-34(29)38(39,36(31)47-35)24-25-40(32)3;1-31-14-13-29-24-18-7-8-19(16-32)25(24)40-27(29)20(11-12-30(29,37)21(31)15-18)38-28(36)26(17-5-3-2-4-6-17)39-23(35)10-9-22(33)34;1-17(19-7-5-4-6-8-19)27(33)36-18(2)28(34)37-22-11-12-30(35)23-15-20-9-10-21(16-32)25-24(20)29(30,26(22)38-25)13-14-31(23)3;1-13(29)10-17(30)24(32)34-14(2)23(31)35-18-6-7-26(33)19-11-15-4-5-16(12-28)21-20(15)25(26,22(18)36-21)8-9-27(19)3;6*3-2(4,5)1-6;/h17-19,21-22,24-26,31,36,40-41,49H,3-16,20,23,27-30H2,1-2H3;10-11,17-19,21-22,24-26,31,36,40-41,49H,3-9,12-16,20,23,27-30H2,1-2H3;20-22,27-28,32,36,44H,4-19,23-26H2,1-3H3;2-8,11,16,21,26-27,37H,9-10,12-15H2,1H3,(H,33,34);4-11,16-18,23,26,35H,12-15H2,1-3H3;4-6,12,14,17,19,22,30,33H,7-11H2,1-3H3;6*1H;1H4/b;11-10-;;;;;;;;;;;/t2*36-,40+,41+,43+,44-;28-,32+,36-,38-,39+;21-,26+,27+,29+,30-;17-,18-,23+,26-,29-,30+;14-,17-,19+,22-,25-,26+;;;;;;;/m110100......./s1.

What are the key properties of 4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde)?

4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 4246.62 g/mol, XLogP of 36.26, 82 rotatable bonds, 8 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] octadecanoate;[(1S)-2-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (Z)-octadec-9-enoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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-hydroxy-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] octadecanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-9-formyl-4a-hydroxy-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;methane;hexakis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 162140229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).