[(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-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate

C29H36N2O10 — CID 140789064

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-[[(2S)-2-acetyloxypropanoyl]amino]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-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate (PubChem CID 140789064) has the molecular formula C29H36N2O10 and a molecular weight of 572.61 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-[[(2S)-2-acetyloxypropanoyl]amino]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-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate
• PubChem CID: 140789064
• Molecular Formula: C29H36N2O10
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.24
• 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-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCNC(=O)[C@H](C)OC(C)=O)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C29H36N2O10/c1-15(38-17(3)32)26(34)30-12-9-22(33)39-16(2)27(35)40-20-8-10-29(36)21-14-18-6-7-19(37-5)24-23(18)28(29,25(20)41-24)11-13-31(21)4/h6-8,15-16,21,25,36H,9-14H2,1-5H3,(H,30,34)/t15-,16-,21-,25-,28-,29+/m0/s1
• InChIKey: SAOJDJFRZKRXAD-AMJASMJJSA-N
• XLogP: 0.91
• TPSA: 149.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[(2S)-2-acetyloxypropanoyl]amino]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-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate (CID 140789064) 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-[[(2S)-2-acetyloxypropanoyl]amino]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-[[(2S)-2-acetyloxypropanoyl]amino]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-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCNC(=O)[C@H](C)OC(C)=O)=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-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate?

The InChIKey is SAOJDJFRZKRXAD-AMJASMJJSA-N. The full InChI is InChI=1S/C29H36N2O10/c1-15(38-17(3)32)26(34)30-12-9-22(33)39-16(2)27(35)40-20-8-10-29(36)21-14-18-6-7-19(37-5)24-23(18)28(29,25(20)41-24)11-13-31(21)4/h6-8,15-16,21,25,36H,9-14H2,1-5H3,(H,30,34)/t15-,16-,21-,25-,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-[[(2S)-2-acetyloxypropanoyl]amino]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-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate has a molecular weight of 572.61 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate is sourced from PubChem (CID 140789064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).