1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid

C36H44N2O10 — CID 69300158

About 1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid

1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid (PubChem CID 69300158) has the molecular formula C36H44N2O10 and a molecular weight of 664.75 g/mol. Its IUPAC name is 1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid
• PubChem CID: 69300158
• Molecular Formula: C36H44N2O10
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.30
• IUPAC Name: 1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid
• SMILES: Cc1ccc(CC2CCN([C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)C2=O)cc1.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C32H38N2O4.C4H6O6/c1-19-2-4-20(5-3-19)16-23-11-14-34(30(23)36)24-10-12-32(37)26-17-22-8-9-25(35)28-27(22)31(32,29(24)38-28)13-15-33(26)18-21-6-7-21;5-1(3(7)8)2(6)4(9)10/h2-5,8-9,21,23-24,26,29,35,37H,6-7,10-18H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t23?,24-,26+,29-,31-,32+;/m0./s1
• InChIKey: MGAMFRWJWSDGEY-GSLZHHPPSA-N
• XLogP: 1.60
• TPSA: 188.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid?

The IUPAC name of 1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid (CID 69300158) is 1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid?

The canonical SMILES for 1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid is Cc1ccc(CC2CCN([C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)C2=O)cc1.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid?

The InChIKey is MGAMFRWJWSDGEY-GSLZHHPPSA-N. The full InChI is InChI=1S/C32H38N2O4.C4H6O6/c1-19-2-4-20(5-3-19)16-23-11-14-34(30(23)36)24-10-12-32(37)26-17-22-8-9-25(35)28-27(22)31(32,29(24)38-28)13-15-33(26)18-21-6-7-21;5-1(3(7)8)2(6)4(9)10/h2-5,8-9,21,23-24,26,29,35,37H,6-7,10-18H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t23?,24-,26+,29-,31-,32+;/m0./s1.

What are the key properties of 1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid?

1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid has a molecular weight of 664.75 g/mol, XLogP of 1.60, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69300158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).