[(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde

C103H140Cl2F3N9O30 — CID 158041430

About [(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde

[(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde (PubChem CID 158041430) has the molecular formula C103H140Cl2F3N9O30 and a molecular weight of 2112.19 g/mol. Its IUPAC name is [(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158041430
• Molecular Formula: C103H140Cl2F3N9O30
• Molecular Weight: 2112.19 g/mol
• Exact Mass: 2109.90
• IUPAC Name: [(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.CC(C)C[C@H](C)C(=O)ON1C(=O)CCC1=O.CC(C)C[C@H](N)C(=O)NCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.C[C@H](OC(=O)CCN)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.ClCCl.O=CC(F)(F)F
• InChI: InChI=1S/C35H49N3O10.C30H41N3O8.C24H30N2O7.C11H17NO4.C2HF3O.CH2Cl2/c1-19(2)16-23(37-32(43)48-33(4,5)6)30(41)36-14-11-26(40)45-20(3)31(42)46-24-10-12-35(44)25-17-21-8-9-22(18-39)28-27(21)34(35,29(24)47-28)13-15-38(25)7;1-16(2)13-20(31)27(36)32-11-8-23(35)39-17(3)28(37)40-21-7-9-30(38)22-14-18-5-6-19(15-34)25-24(18)29(30,26(21)41-25)10-12-33(22)4;1-13(31-18(28)6-9-25)22(29)32-16-5-7-24(30)17-11-14-3-4-15(12-27)20-19(14)23(24,21(16)33-20)8-10-26(17)2;1-7(2)6-8(3)11(15)16-12-9(13)4-5-10(12)14;3-2(4,5)1-6;2-1-3/h8-10,19-20,23,25,29,39,44H,11-18H2,1-7H3,(H,36,41)(H,37,43);5-7,16-17,20,22,26,34,38H,8-15,31H2,1-4H3,(H,32,36);3-5,13,17,21,27,30H,6-12,25H2,1-2H3;7-8H,4-6H2,1-3H3;1H;1H2/t20-,23?,25+,29-,34-,35+;17-,20-,22+,26-,29-,30+;13-,17+,21-,23-,24+;8-;;/m0000../s1
• InChIKey: FIKANCVVRSCCHI-AJGRKUKFSA-N
• XLogP: 6.91
• TPSA: 545.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2112.19
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of [(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde (CID 158041430) is [(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for [(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for [(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.CC(C)C[C@H](C)C(=O)ON1C(=O)CCC1=O.CC(C)C[C@H](N)C(=O)NCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.C[C@H](OC(=O)CCN)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.ClCCl.O=CC(F)(F)F.

What is the InChIKey of [(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde?

The InChIKey is FIKANCVVRSCCHI-AJGRKUKFSA-N. The full InChI is InChI=1S/C35H49N3O10.C30H41N3O8.C24H30N2O7.C11H17NO4.C2HF3O.CH2Cl2/c1-19(2)16-23(37-32(43)48-33(4,5)6)30(41)36-14-11-26(40)45-20(3)31(42)46-24-10-12-35(44)25-17-21-8-9-22(18-39)28-27(21)34(35,29(24)47-28)13-15-38(25)7;1-16(2)13-20(31)27(36)32-11-8-23(35)39-17(3)28(37)40-21-7-9-30(38)22-14-18-5-6-19(15-34)25-24(18)29(30,26(21)41-25)10-12-33(22)4;1-13(31-18(28)6-9-25)22(29)32-16-5-7-24(30)17-11-14-3-4-15(12-27)20-19(14)23(24,21(16)33-20)8-10-26(17)2;1-7(2)6-8(3)11(15)16-12-9(13)4-5-10(12)14;3-2(4,5)1-6;2-1-3/h8-10,19-20,23,25,29,39,44H,11-18H2,1-7H3,(H,36,41)(H,37,43);5-7,16-17,20,22,26,34,38H,8-15,31H2,1-4H3,(H,32,36);3-5,13,17,21,27,30H,6-12,25H2,1-2H3;7-8H,4-6H2,1-3H3;1H;1H2/t20-,23?,25+,29-,34-,35+;17-,20-,22+,26-,29-,30+;13-,17+,21-,23-,24+;8-;;/m0000../s1.

What are the key properties of [(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde?

[(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 2112.19 g/mol, XLogP of 6.91, 31 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] (2S)-2-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propanoate;[(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] (2S)-2-(3-aminopropanoyloxy)propanoate;[(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] (2S)-2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-dimethylpentanoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158041430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).