(4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate)

C125H128N8O28 — CID 158578978

About (4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate)

(4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate) (PubChem CID 158578978) has the molecular formula C125H128N8O28 and a molecular weight of 2190.43 g/mol. Its IUPAC name is (4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate).

Molecular Properties

• Compound Name: (4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate)
• PubChem CID: 158578978
• Molecular Formula: C125H128N8O28
• Molecular Weight: 2190.43 g/mol
• Exact Mass: 2188.88
• IUPAC Name: (4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate)
• SMILES: COC(=O)c1ccc(C(=O)N[C@@]23CCC(=O)C4Oc5c(O)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)cc1.COC(=O)c1ccc(C(=O)N[C@@]23CCC(=O)C4Oc5c(O)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)cc1.COC(=O)c1ccc(C(=O)N[C@@]23CCC(=O)C4Oc5c(OC(=O)c6ccc(C(=O)OC)cc6)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)cc1.COC(=O)c1ccc(C(=O)O)cc1.N[C@@]12CCC(=O)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
• InChI: InChI=1S/C38H36N2O9.2C29H30N2O6.C20H24N2O3.C9H8O4/c1-46-34(43)23-7-5-22(6-8-23)33(42)39-38-16-15-27(41)32-37(38)17-18-40(20-21-3-4-21)29(38)19-26-13-14-28(31(49-32)30(26)37)48-36(45)25-11-9-24(10-12-25)35(44)47-2;2*1-36-27(35)18-6-4-17(5-7-18)26(34)30-29-11-10-21(33)25-28(29)12-13-31(15-16-2-3-16)22(29)14-19-8-9-20(32)24(37-25)23(19)28;21-20-6-5-14(24)18-19(20)7-8-22(10-11-1-2-11)15(20)9-12-3-4-13(23)17(25-18)16(12)19;1-13-9(12)7-4-2-6(3-5-7)8(10)11/h5-14,21,29,32H,3-4,15-20H2,1-2H3,(H,39,42);2*4-9,16,22,25,32H,2-3,10-15H2,1H3,(H,30,34);3-4,11,15,18,23H,1-2,5-10,21H2;2-5H,1H3,(H,10,11)/t29-,32?,37+,38-;2*22-,25?,28+,29-;15-,18?,19+,20-;/m1111./s1
• InChIKey: HTAAYSLMYOEARF-BZNVXIRMSA-N
• XLogP: 12.21
• TPSA: 487.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2190.43
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate)?

The IUPAC name of (4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate) (CID 158578978) is (4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate).

What is the SMILES notation for (4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate)?

The canonical SMILES for (4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate) is COC(=O)c1ccc(C(=O)N[C@@]23CCC(=O)C4Oc5c(O)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)cc1.COC(=O)c1ccc(C(=O)N[C@@]23CCC(=O)C4Oc5c(O)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)cc1.COC(=O)c1ccc(C(=O)N[C@@]23CCC(=O)C4Oc5c(OC(=O)c6ccc(C(=O)OC)cc6)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)cc1.COC(=O)c1ccc(C(=O)O)cc1.N[C@@]12CCC(=O)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.

What is the InChIKey of (4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate)?

The InChIKey is HTAAYSLMYOEARF-BZNVXIRMSA-N. The full InChI is InChI=1S/C38H36N2O9.2C29H30N2O6.C20H24N2O3.C9H8O4/c1-46-34(43)23-7-5-22(6-8-23)33(42)39-38-16-15-27(41)32-37(38)17-18-40(20-21-3-4-21)29(38)19-26-13-14-28(31(49-32)30(26)37)48-36(45)25-11-9-24(10-12-25)35(44)47-2;2*1-36-27(35)18-6-4-17(5-7-18)26(34)30-29-11-10-21(33)25-28(29)12-13-31(15-16-2-3-16)22(29)14-19-8-9-20(32)24(37-25)23(19)28;21-20-6-5-14(24)18-19(20)7-8-22(10-11-1-2-11)15(20)9-12-3-4-13(23)17(25-18)16(12)19;1-13-9(12)7-4-2-6(3-5-7)8(10)11/h5-14,21,29,32H,3-4,15-20H2,1-2H3,(H,39,42);2*4-9,16,22,25,32H,2-3,10-15H2,1H3,(H,30,34);3-4,11,15,18,23H,1-2,5-10,21H2;2-5H,1H3,(H,10,11)/t29-,32?,37+,38-;2*22-,25?,28+,29-;15-,18?,19+,20-;/m1111./s1.

What are the key properties of (4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate)?

(4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate) has a molecular weight of 2190.43 g/mol, XLogP of 12.21, 22 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,12bR)-4a-amino-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-O-[(4R,4aS,12bR)-3-(cyclopropylmethyl)-4a-[(4-methoxycarbonylbenzoyl)amino]-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-methyl benzene-1,4-dicarboxylate;4-methoxycarbonylbenzoic acid;bis(methyl 4-[[(4R,4aS,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]carbamoyl]benzoate) is sourced from PubChem (CID 158578978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).