[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate

C29H38N2O9 — CID 140789355

About [(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate

[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate (PubChem CID 140789355) has the molecular formula C29H38N2O9 and a molecular weight of 558.63 g/mol. Its IUPAC name is [(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate.

Molecular Properties

• Compound Name: [(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate
• PubChem CID: 140789355
• Molecular Formula: C29H38N2O9
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.26
• IUPAC Name: [(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCNC(=O)OC(C)(C)C)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C29H38N2O9/c1-16(37-21(32)10-13-30-26(34)40-27(2,3)4)25(33)38-19-9-11-29(35)20-15-17-7-8-18(36-6)23-22(17)28(29,24(19)39-23)12-14-31(20)5/h7-9,16,20,24,35H,10-15H2,1-6H3,(H,30,34)/t16-,20-,24-,28-,29+/m0/s1
• InChIKey: GHDRVIDTMHEUKN-DAMFOYPTSA-N
• XLogP: 2.36
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate?

The IUPAC name of [(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate (CID 140789355) is [(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate.

What is the SMILES notation for [(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate?

The canonical SMILES for [(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCNC(=O)OC(C)(C)C)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314.

What is the InChIKey of [(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate?

The InChIKey is GHDRVIDTMHEUKN-DAMFOYPTSA-N. The full InChI is InChI=1S/C29H38N2O9/c1-16(37-21(32)10-13-30-26(34)40-27(2,3)4)25(33)38-19-9-11-29(35)20-15-17-7-8-18(36-6)23-22(17)28(29,24(19)39-23)12-14-31(20)5/h7-9,16,20,24,35H,10-15H2,1-6H3,(H,30,34)/t16-,20-,24-,28-,29+/m0/s1.

What are the key properties of [(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate?

[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate has a molecular weight of 558.63 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate is sourced from PubChem (CID 140789355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).