[(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate

C86H102BrN3O33 — CID 161318143

About [(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate

[(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate (PubChem CID 161318143) has the molecular formula C86H102BrN3O33 and a molecular weight of 1785.65 g/mol. Its IUPAC name is [(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate.

Molecular Properties

• Compound Name: [(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate
• PubChem CID: 161318143
• Molecular Formula: C86H102BrN3O33
• Molecular Weight: 1785.65 g/mol
• Exact Mass: 1783.56
• IUPAC Name: [(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate
• SMILES: CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(C)CC[C@@]341.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=CC3[C@H]1C5.COC(=O)[C@H]1OC(O[C@H]2C=CC3[C@H]4Cc5ccc(OC(C)=O)c6c5[C@@]3(CCN4C)[C@H]2O6)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@H](Br)[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H37NO13.C23H27NO9.C19H21NO4.C12H17BrO7/c1-14(34)40-21-9-7-18-13-20-19-8-10-22(29-32(19,11-12-33(20)5)23(18)24(21)45-29)44-31-28(43-17(4)37)26(42-16(3)36)25(41-15(2)35)27(46-31)30(38)39-6;1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24;1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18;1-5-8(18-6(2)14)9(19-7(3)15)10(12(16)17-4)20-11(5)13/h7-10,19-20,22,25-29,31H,11-13H2,1-6H3;2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30);3-6,12-14,18,22H,7-9H2,1-2H3;5,8-11H,1-4H3/t19?,20-,22+,25+,26+,27+,28-,29+,31?,32+;10?,11-,13+,15+,16+,17-,19+,20+,22+,23+;12?,13-,14+,18+,19+;5-,8-,9+,10+,11+/m1111/s1
• InChIKey: VJTUGMWFNYXVRI-SBWCBCRXSA-N
• XLogP: 2.45
• TPSA: 458.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1785.65
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 [(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate?

The IUPAC name of [(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate (CID 161318143) is [(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate.

What is the SMILES notation for [(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate?

The canonical SMILES for [(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate is CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(C)CC[C@@]341.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=CC3[C@H]1C5.COC(=O)[C@H]1OC(O[C@H]2C=CC3[C@H]4Cc5ccc(OC(C)=O)c6c5[C@@]3(CCN4C)[C@H]2O6)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@H](Br)[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate?

The InChIKey is VJTUGMWFNYXVRI-SBWCBCRXSA-N. The full InChI is InChI=1S/C32H37NO13.C23H27NO9.C19H21NO4.C12H17BrO7/c1-14(34)40-21-9-7-18-13-20-19-8-10-22(29-32(19,11-12-33(20)5)23(18)24(21)45-29)44-31-28(43-17(4)37)26(42-16(3)36)25(41-15(2)35)27(46-31)30(38)39-6;1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24;1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18;1-5-8(18-6(2)14)9(19-7(3)15)10(12(16)17-4)20-11(5)13/h7-10,19-20,22,25-29,31H,11-13H2,1-6H3;2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30);3-6,12-14,18,22H,7-9H2,1-2H3;5,8-11H,1-4H3/t19?,20-,22+,25+,26+,27+,28-,29+,31?,32+;10?,11-,13+,15+,16+,17-,19+,20+,22+,23+;12?,13-,14+,18+,19+;5-,8-,9+,10+,11+/m1111/s1.

What are the key properties of [(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate?

[(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate has a molecular weight of 1785.65 g/mol, XLogP of 2.45, 14 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate;(2S,3S,4S,5R,6S)-6-[[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methyl (2S,3S,4S,5R)-6-[[(4R,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-triacetyloxyoxane-2-carboxylate;methyl (2S,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate is sourced from PubChem (CID 161318143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).