[(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane

C30H41N3O8 — CID 159075311

About [(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane

[(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane (PubChem CID 159075311) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is [(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane.

Molecular Properties

• Compound Name: [(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane
• PubChem CID: 159075311
• Molecular Formula: C30H41N3O8
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: [(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane
• SMILES: C.COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCNC(=O)[C@@H]4CCCN4)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C29H37N3O8.CH4/c1-16(38-22(33)9-13-31-26(34)18-5-4-12-30-18)27(35)39-20-8-10-29(36)21-15-17-6-7-19(37-3)24-23(17)28(29,25(20)40-24)11-14-32(21)2;/h6-8,16,18,21,25,30,36H,4-5,9-15H2,1-3H3,(H,31,34);1H4/t16-,18-,21+,25-,28-,29+;/m0./s1
• InChIKey: KAEGSJCDBWXCDA-NXVKZYTESA-N
• XLogP: 1.34
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane?

The IUPAC name of [(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane (CID 159075311) is [(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane.

What is the SMILES notation for [(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane?

The canonical SMILES for [(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane is C.COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCNC(=O)[C@@H]4CCCN4)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of [(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane?

The InChIKey is KAEGSJCDBWXCDA-NXVKZYTESA-N. The full InChI is InChI=1S/C29H37N3O8.CH4/c1-16(38-22(33)9-13-31-26(34)18-5-4-12-30-18)27(35)39-20-8-10-29(36)21-15-17-6-7-19(37-3)24-23(17)28(29,25(20)40-24)11-14-32(21)2;/h6-8,16,18,21,25,30,36H,4-5,9-15H2,1-3H3,(H,31,34);1H4/t16-,18-,21+,25-,28-,29+;/m0./s1.

What are the key properties of [(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane?

[(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane has a molecular weight of 571.67 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,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)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane is sourced from PubChem (CID 159075311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).