1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C38H52N2O13 — CID 122671111

About 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 122671111) has the molecular formula C38H52N2O13 and a molecular weight of 744.83 g/mol. Its IUPAC name is 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

• Compound Name: 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• PubChem CID: 122671111
• Molecular Formula: C38H52N2O13
• Molecular Weight: 744.83 g/mol
• Exact Mass: 744.35
• IUPAC Name: 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• SMILES: CC(OC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC(=O)OC(C)(C)C)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C38H52N2O13/c1-20(47-31(43)22(19-26(41)51-34(2,3)4)39-32(44)52-35(5,6)7)30(42)48-24-14-15-38(46)25-18-21-12-13-23(49-33(45)53-36(8,9)10)28-27(21)37(38,29(24)50-28)16-17-40(25)11/h12-14,20,22,25,29,46H,15-19H2,1-11H3,(H,39,44)/t20?,22?,25-,29+,37+,38-/m1/s1
• InChIKey: BJQLKAFYDRGGSS-PBSYAIHHSA-N
• XLogP: 4.38
• TPSA: 185.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.83
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The IUPAC name of 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 122671111) is 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

What is the SMILES notation for 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The canonical SMILES for 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(OC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC(=O)OC(C)(C)C)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The InChIKey is BJQLKAFYDRGGSS-PBSYAIHHSA-N. The full InChI is InChI=1S/C38H52N2O13/c1-20(47-31(43)22(19-26(41)51-34(2,3)4)39-32(44)52-35(5,6)7)30(42)48-24-14-15-38(46)25-18-21-12-13-23(49-33(45)53-36(8,9)10)28-27(21)37(38,29(24)50-28)16-17-40(25)11/h12-14,20,22,25,29,46H,15-19H2,1-11H3,(H,39,44)/t20?,22?,25-,29+,37+,38-/m1/s1.

What are the key properties of 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 744.83 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 122671111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).