methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate

C41H55NO13 — CID 11967129

About methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate (PubChem CID 11967129) has the molecular formula C41H55NO13 and a molecular weight of 769.88 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
• PubChem CID: 11967129
• Molecular Formula: C41H55NO13
• Molecular Weight: 769.88 g/mol
• Exact Mass: 769.37
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(OC(=O)C(C)(C)C)c6c5[C@@]3(CCN4C)[C@H]2O6)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C41H55NO13/c1-19(2)34(43)52-29-30(53-35(44)20(3)4)32(54-36(45)21(5)6)38(55-31(29)37(46)48-11)49-26-15-13-23-24-18-22-12-14-25(50-39(47)40(7,8)9)28-27(22)41(23,33(26)51-28)16-17-42(24)10/h12-15,19-21,23-24,26,29-33,38H,16-18H2,1-11H3/t23-,24+,26-,29-,30-,31-,32+,33-,38+,41-/m0/s1
• InChIKey: BUMRDWWWPJGYSK-MZISFKSVSA-N
• XLogP: 4.07
• TPSA: 162.43 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.88
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate (CID 11967129) is methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(OC(=O)C(C)(C)C)c6c5[C@@]3(CCN4C)[C@H]2O6)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?

The InChIKey is BUMRDWWWPJGYSK-MZISFKSVSA-N. The full InChI is InChI=1S/C41H55NO13/c1-19(2)34(43)52-29-30(53-35(44)20(3)4)32(54-36(45)21(5)6)38(55-31(29)37(46)48-11)49-26-15-13-23-24-18-22-12-14-25(50-39(47)40(7,8)9)28-27(22)41(23,33(26)51-28)16-17-42(24)10/h12-15,19-21,23-24,26,29-33,38H,16-18H2,1-11H3/t23-,24+,26-,29-,30-,31-,32+,33-,38+,41-/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate has a molecular weight of 769.88 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-(2,2-dimethylpropanoyloxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 11967129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).