2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid

C29H34N2O14 — CID 129161658

About 2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid

2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid (PubChem CID 129161658) has the molecular formula C29H34N2O14 and a molecular weight of 634.59 g/mol. Its IUPAC name is 2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid
• PubChem CID: 129161658
• Molecular Formula: C29H34N2O14
• Molecular Weight: 634.59 g/mol
• Exact Mass: 634.20
• IUPAC Name: 2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](O)[C@@H](O)C(=O)OC(C)C(=O)NC(CC(=O)O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C29H34N2O14/c1-12(24(36)30-14(25(37)38)11-18(32)33)43-26(39)20(34)21(35)27(40)44-16-6-7-29(41)17-10-13-4-5-15(42-3)22-19(13)28(29,23(16)45-22)8-9-31(17)2/h4-6,12,14,17,20-21,23,34-35,41H,7-11H2,1-3H3,(H,30,36)(H,32,33)(H,37,38)/t12?,14?,17-,20-,21-,23+,28+,29-/m1/s1
• InChIKey: ITABOAYWSWSRDP-DCPNUUGZSA-N
• XLogP: -1.79
• TPSA: 238.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid?

The IUPAC name of 2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid (CID 129161658) is 2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid.

What is the SMILES notation for 2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid?

The canonical SMILES for 2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](O)[C@@H](O)C(=O)OC(C)C(=O)NC(CC(=O)O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of 2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid?

The InChIKey is ITABOAYWSWSRDP-DCPNUUGZSA-N. The full InChI is InChI=1S/C29H34N2O14/c1-12(24(36)30-14(25(37)38)11-18(32)33)43-26(39)20(34)21(35)27(40)44-16-6-7-29(41)17-10-13-4-5-15(42-3)22-19(13)28(29,23(16)45-22)8-9-31(17)2/h4-6,12,14,17,20-21,23,34-35,41H,7-11H2,1-3H3,(H,30,36)(H,32,33)(H,37,38)/t12?,14?,17-,20-,21-,23+,28+,29-/m1/s1.

What are the key properties of 2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid?

2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid has a molecular weight of 634.59 g/mol, XLogP of -1.79, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,3R)-4-[[(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]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid is sourced from PubChem (CID 129161658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).