[(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-amino-3-phenylpropanoyl]amino]propanoyloxy]propanoate;[(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-aminopropanoyloxy)propanoate;[(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-methyl-3-phenylpropanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;methane;2,2,2-trifluoroacetaldehyde

C110H132Cl2F3N9O30 — CID 160927540

About [(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-amino-3-phenylpropanoyl]amino]propanoyloxy]propanoate;[(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-aminopropanoyloxy)propanoate;[(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-methyl-3-phenylpropanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;methane;2,2,2-trifluoroacetaldehyde

[(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-amino-3-phenylpropanoyl]amino]propanoyloxy]propanoate;[(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-aminopropanoyloxy)propanoate;[(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-methyl-3-phenylpropanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 160927540) has the molecular formula C110H132Cl2F3N9O30 and a molecular weight of 2188.20 g/mol. Its IUPAC name is [(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-amino-3-phenylpropanoyl]amino]propanoyloxy]propanoate;[(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-aminopropanoyloxy)propanoate;[(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-methyl-3-phenylpropanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [(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-amino-3-phenylpropanoyl]amino]propanoyloxy]propanoate;[(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-aminopropanoyloxy)propanoate;[(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-methyl-3-phenylpropanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160927540
• Molecular Formula: C110H132Cl2F3N9O30
• Molecular Weight: 2188.20 g/mol
• Exact Mass: 2185.84
• IUPAC Name: [(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-amino-3-phenylpropanoyl]amino]propanoyloxy]propanoate;[(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-aminopropanoyloxy)propanoate;[(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-methyl-3-phenylpropanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O.C[C@H](OC(=O)CCN)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.C[C@H](OC(=O)CCNC(=O)[C@@H](C)Cc1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.C[C@H](OC(=O)CCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.ClCCl.O=CC(F)(F)F
• InChI: InChI=1S/C33H38N2O8.C32H37N3O8.C23H28N2O7.C18H22N2O6.C2HF3O.CH2Cl2.CH4/c1-19(17-21-7-5-4-6-8-21)30(38)34-15-12-26(37)41-20(2)31(39)42-24-11-13-33(40)25-18-22-9-10-23(36)28-27(22)32(33,29(24)43-28)14-16-35(25)3;1-18(41-25(37)11-14-34-29(38)21(33)16-19-6-4-3-5-7-19)30(39)42-23-10-12-32(40)24-17-20-8-9-22(36)27-26(20)31(32,28(23)43-27)13-15-35(24)2;1-12(30-17(27)6-9-24)21(28)31-15-5-7-23(29)16-11-13-3-4-14(26)19-18(13)22(23,20(15)32-19)8-10-25(16)2;1-18(2,3)25-17(24)19-13(11-12-7-5-4-6-8-12)16(23)26-20-14(21)9-10-15(20)22;3-2(4,5)1-6;2-1-3;/h4-11,19-20,25,29,36,40H,12-18H2,1-3H3,(H,34,38);3-10,18,21,24,28,36,40H,11-17,33H2,1-2H3,(H,34,38);3-5,12,16,20,26,29H,6-11,24H2,1-2H3;4-8,13H,9-11H2,1-3H3,(H,19,24);1H;1H2;1H4/t19-,20-,25+,29-,32-,33+;18-,21-,24+,28-,31-,32+;12-,16+,20-,22-,23+;13-;;;/m0000.../s1
• InChIKey: SSVLGPLUILZJMY-YDQVTJBXSA-N
• XLogP: 8.78
• TPSA: 545.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2188.20
LogP ≤ 5	8.78
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,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-amino-3-phenylpropanoyl]amino]propanoyloxy]propanoate;[(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-aminopropanoyloxy)propanoate;[(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-methyl-3-phenylpropanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of [(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-amino-3-phenylpropanoyl]amino]propanoyloxy]propanoate;[(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-aminopropanoyloxy)propanoate;[(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-methyl-3-phenylpropanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;methane;2,2,2-trifluoroacetaldehyde (CID 160927540) is [(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-amino-3-phenylpropanoyl]amino]propanoyloxy]propanoate;[(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-aminopropanoyloxy)propanoate;[(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-methyl-3-phenylpropanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;methane;2,2,2-trifluoroacetaldehyde.

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

The canonical SMILES for [(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-amino-3-phenylpropanoyl]amino]propanoyloxy]propanoate;[(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-aminopropanoyloxy)propanoate;[(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-methyl-3-phenylpropanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;methane;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O.C[C@H](OC(=O)CCN)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.C[C@H](OC(=O)CCNC(=O)[C@@H](C)Cc1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.C[C@H](OC(=O)CCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.ClCCl.O=CC(F)(F)F.

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

The InChIKey is SSVLGPLUILZJMY-YDQVTJBXSA-N. The full InChI is InChI=1S/C33H38N2O8.C32H37N3O8.C23H28N2O7.C18H22N2O6.C2HF3O.CH2Cl2.CH4/c1-19(17-21-7-5-4-6-8-21)30(38)34-15-12-26(37)41-20(2)31(39)42-24-11-13-33(40)25-18-22-9-10-23(36)28-27(22)32(33,29(24)43-28)14-16-35(25)3;1-18(41-25(37)11-14-34-29(38)21(33)16-19-6-4-3-5-7-19)30(39)42-23-10-12-32(40)24-17-20-8-9-22(36)27-26(20)31(32,28(23)43-27)13-15-35(24)2;1-12(30-17(27)6-9-24)21(28)31-15-5-7-23(29)16-11-13-3-4-14(26)19-18(13)22(23,20(15)32-19)8-10-25(16)2;1-18(2,3)25-17(24)19-13(11-12-7-5-4-6-8-12)16(23)26-20-14(21)9-10-15(20)22;3-2(4,5)1-6;2-1-3;/h4-11,19-20,25,29,36,40H,12-18H2,1-3H3,(H,34,38);3-10,18,21,24,28,36,40H,11-17,33H2,1-2H3,(H,34,38);3-5,12,16,20,26,29H,6-11,24H2,1-2H3;4-8,13H,9-11H2,1-3H3,(H,19,24);1H;1H2;1H4/t19-,20-,25+,29-,32-,33+;18-,21-,24+,28-,31-,32+;12-,16+,20-,22-,23+;13-;;;/m0000.../s1.

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

[(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-amino-3-phenylpropanoyl]amino]propanoyloxy]propanoate;[(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-aminopropanoyloxy)propanoate;[(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-methyl-3-phenylpropanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 2188.20 g/mol, XLogP of 8.78, 28 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,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-amino-3-phenylpropanoyl]amino]propanoyloxy]propanoate;[(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-aminopropanoyloxy)propanoate;[(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-methyl-3-phenylpropanoyl]amino]propanoyloxy]propanoate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160927540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).