4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C38H52N2O13 — CID 129211425

About 4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 129211425) has the molecular formula C38H52N2O13 and a molecular weight of 744.83 g/mol. Its IUPAC name is 4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

• Compound Name: 4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• PubChem CID: 129211425
• Molecular Formula: C38H52N2O13
• Molecular Weight: 744.83 g/mol
• Exact Mass: 744.35
• IUPAC Name: 4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• SMILES: CCCCOC(=O)[C@H](CC(=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)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H52N2O13/c1-10-11-18-47-32(43)23(39-33(44)52-35(3,4)5)20-27(41)48-21(2)31(42)49-25-14-15-38(46)26-19-22-12-13-24(50-34(45)53-36(6,7)8)29-28(22)37(38,30(25)51-29)16-17-40(26)9/h12-14,21,23,26,30,46H,10-11,15-20H2,1-9H3,(H,39,44)/t21-,23-,26+,30-,37-,38+/m0/s1
• InChIKey: RPBRCWMAFJOYSP-CVFWDAALSA-N
• XLogP: 4.38
• TPSA: 185.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• 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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The IUPAC name of 4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 129211425) is 4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

What is the SMILES notation for 4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The canonical SMILES for 4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CCCCOC(=O)[C@H](CC(=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)NC(=O)OC(C)(C)C.

What is the InChIKey of 4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The InChIKey is RPBRCWMAFJOYSP-CVFWDAALSA-N. The full InChI is InChI=1S/C38H52N2O13/c1-10-11-18-47-32(43)23(39-33(44)52-35(3,4)5)20-27(41)48-21(2)31(42)49-25-14-15-38(46)26-19-22-12-13-24(50-34(45)53-36(6,7)8)29-28(22)37(38,30(25)51-29)16-17-40(26)9/h12-14,21,23,26,30,46H,10-11,15-20H2,1-9H3,(H,39,44)/t21-,23-,26+,30-,37-,38+/m0/s1.

What are the key properties of 4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 744.83 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(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] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 129211425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).