2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid

C32H40N2O12 — CID 129161761

About 2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid

2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid (PubChem CID 129161761) has the molecular formula C32H40N2O12 and a molecular weight of 644.67 g/mol. Its IUPAC name is 2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid
• PubChem CID: 129161761
• Molecular Formula: C32H40N2O12
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.26
• IUPAC Name: 2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid
• SMILES: CC(=O)OC(CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC(C)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C32H40N2O12/c1-15(2)12-19(29(39)40)33-28(38)16(3)43-30(41)22(44-17(4)35)14-24(37)45-21-8-9-32(42)23-13-18-6-7-20(36)26-25(18)31(32,27(21)46-26)10-11-34(23)5/h6-8,15-16,19,22-23,27,36,42H,9-14H2,1-5H3,(H,33,38)(H,39,40)/t16?,19?,22?,23-,27+,31+,32-/m1/s1
• InChIKey: GMXWXIYVRZMWBO-NCBXZJTISA-N
• XLogP: 1.08
• TPSA: 198.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
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 2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid?

The IUPAC name of 2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid (CID 129161761) is 2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid?

The canonical SMILES for 2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid is CC(=O)OC(CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC(C)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid?

The InChIKey is GMXWXIYVRZMWBO-NCBXZJTISA-N. The full InChI is InChI=1S/C32H40N2O12/c1-15(2)12-19(29(39)40)33-28(38)16(3)43-30(41)22(44-17(4)35)14-24(37)45-21-8-9-32(42)23-13-18-6-7-20(36)26-25(18)31(32,27(21)46-26)10-11-34(23)5/h6-8,15-16,19,22-23,27,36,42H,9-14H2,1-5H3,(H,33,38)(H,39,40)/t16?,19?,22?,23-,27+,31+,32-/m1/s1.

What are the key properties of 2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid?

2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid has a molecular weight of 644.67 g/mol, XLogP of 1.08, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 129161761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).