[(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C36H50N2O11 — CID 122670720

About [(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 122670720) has the molecular formula C36H50N2O11 and a molecular weight of 686.80 g/mol. Its IUPAC name is [(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: [(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 122670720
• Molecular Formula: C36H50N2O11
• Molecular Weight: 686.80 g/mol
• Exact Mass: 686.34
• IUPAC Name: [(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](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/C36H50N2O11/c1-19(2)17-22(37-31(41)48-33(4,5)6)30(40)44-20(3)29(39)45-24-13-14-36(43)25-18-21-11-12-23(46-32(42)49-34(7,8)9)27-26(21)35(36,28(24)47-27)15-16-38(25)10/h11-13,19-20,22,25,28,43H,14-18H2,1-10H3,(H,37,41)/t20-,22-,25+,28-,35-,36+/m0/s1
• InChIKey: COLLIHUUNHRQJE-ZVTAABBCSA-N
• XLogP: 4.69
• TPSA: 159.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.80
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of [(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 122670720) is [(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for [(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for [(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](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 [(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is COLLIHUUNHRQJE-ZVTAABBCSA-N. The full InChI is InChI=1S/C36H50N2O11/c1-19(2)17-22(37-31(41)48-33(4,5)6)30(40)44-20(3)29(39)45-24-13-14-36(43)25-18-21-11-12-23(46-32(42)49-34(7,8)9)27-26(21)35(36,28(24)47-27)15-16-38(25)10/h11-13,19-20,22,25,28,43H,14-18H2,1-10H3,(H,37,41)/t20-,22-,25+,28-,35-,36+/m0/s1.

What are the key properties of [(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

[(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 686.80 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-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] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 122670720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).