4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate

C68H72N2O26 — CID 46235828

About 4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate

4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate (PubChem CID 46235828) has the molecular formula C68H72N2O26 and a molecular weight of 1333.31 g/mol. Its IUPAC name is 4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate
• PubChem CID: 46235828
• Molecular Formula: C68H72N2O26
• Molecular Weight: 1333.31 g/mol
• Exact Mass: 1332.44
• IUPAC Name: 4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate
• SMILES: COC(=O)[C@@H]1O[C@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(OC(=O)c6ccc(C(=O)Oc7ccc8c9c7O[C@H]7[C@@H](OC%10O[C@@H](C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]%10OC(C)=O)C=C[C@H]%10[C@@H](C8)N(C)CC[C@@]9%107)cc6)c6c5[C@@]3(CCN4C)[C@H]2O6)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C68H72N2O26/c1-29(71)83-51-53(85-31(3)73)57(87-33(5)75)65(95-55(51)63(79)81-9)91-45-21-17-39-41-27-37-15-19-43(49-47(37)67(39,59(45)93-49)23-25-69(41)7)89-61(77)35-11-13-36(14-12-35)62(78)90-44-20-16-38-28-42-40-18-22-46(60-68(40,24-26-70(42)8)48(38)50(44)94-60)92-66-58(88-34(6)76)54(86-32(4)74)52(84-30(2)72)56(96-66)64(80)82-10/h11-22,39-42,45-46,51-60,65-66H,23-28H2,1-10H3/t39-,40-,41+,42+,45-,46-,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,65-,66?,67-,68-/m0/s1
• InChIKey: QOCVXIORCHFJQE-CXZPGQEGSA-N
• XLogP: 3.17
• TPSA: 324.86 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1333.31
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate (CID 46235828) is 4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate is COC(=O)[C@@H]1O[C@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(OC(=O)c6ccc(C(=O)Oc7ccc8c9c7O[C@H]7[C@@H](OC%10O[C@@H](C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]%10OC(C)=O)C=C[C@H]%10[C@@H](C8)N(C)CC[C@@]9%107)cc6)c6c5[C@@]3(CCN4C)[C@H]2O6)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of 4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate?

The InChIKey is QOCVXIORCHFJQE-CXZPGQEGSA-N. The full InChI is InChI=1S/C68H72N2O26/c1-29(71)83-51-53(85-31(3)73)57(87-33(5)75)65(95-55(51)63(79)81-9)91-45-21-17-39-41-27-37-15-19-43(49-47(37)67(39,59(45)93-49)23-25-69(41)7)89-61(77)35-11-13-36(14-12-35)62(78)90-44-20-16-38-28-42-40-18-22-46(60-68(40,24-26-70(42)8)48(38)50(44)94-60)92-66-58(88-34(6)76)54(86-32(4)74)52(84-30(2)72)56(96-66)64(80)82-10/h11-22,39-42,45-46,51-60,65-66H,23-28H2,1-10H3/t39-,40-,41+,42+,45-,46-,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,65-,66?,67-,68-/m0/s1.

What are the key properties of 4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate?

4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate has a molecular weight of 1333.31 g/mol, XLogP of 3.17, 16 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(4R,4aR,7S,7aR,12bS)-3-methyl-7-[(3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 46235828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).