4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate

C38H46N2O11 — CID 129211386

About 4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate

4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate (PubChem CID 129211386) has the molecular formula C38H46N2O11 and a molecular weight of 706.79 g/mol. Its IUPAC name is 4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate.

Molecular Properties

• Compound Name: 4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate
• PubChem CID: 129211386
• Molecular Formula: C38H46N2O11
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.31
• IUPAC Name: 4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate
• SMILES: CC(C)COC(=O)[C@H](CC(=O)OC1=CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)NC(=O)[C@@H](OC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C38H46N2O11/c1-21(2)20-47-34(44)24(39-33(43)30(22-10-8-7-9-11-22)50-35(45)51-36(3,4)5)19-28(42)48-26-14-15-38(46)27-18-23-12-13-25(41)31-29(23)37(38,32(26)49-31)16-17-40(27)6/h7-14,21,24,27,30,32,41,46H,15-20H2,1-6H3,(H,39,43)/t24-,27?,30-,32-,37-,38+/m0/s1
• InChIKey: KLVODGLABHQURR-USKBFWTDSA-N
• XLogP: 3.98
• TPSA: 170.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate?

The IUPAC name of 4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate (CID 129211386) is 4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate.

What is the SMILES notation for 4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate?

The canonical SMILES for 4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate is CC(C)COC(=O)[C@H](CC(=O)OC1=CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)NC(=O)[C@@H](OC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of 4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate?

The InChIKey is KLVODGLABHQURR-USKBFWTDSA-N. The full InChI is InChI=1S/C38H46N2O11/c1-21(2)20-47-34(44)24(39-33(43)30(22-10-8-7-9-11-22)50-35(45)51-36(3,4)5)19-28(42)48-26-14-15-38(46)27-18-23-12-13-25(41)31-29(23)37(38,32(26)49-31)16-17-40(27)6/h7-14,21,24,27,30,32,41,46H,15-20H2,1-6H3,(H,39,43)/t24-,27?,30-,32-,37-,38+/m0/s1.

What are the key properties of 4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate?

4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate has a molecular weight of 706.79 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate is sourced from PubChem (CID 129211386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).