(2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid

C34H35NO14 — CID 140789063

About (2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid

(2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid (PubChem CID 140789063) has the molecular formula C34H35NO14 and a molecular weight of 681.65 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid
• PubChem CID: 140789063
• Molecular Formula: C34H35NO14
• Molecular Weight: 681.65 g/mol
• Exact Mass: 681.21
• IUPAC Name: (2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@@H](O)CC(=O)O[C@H](C(=O)O[C@H](CC(=O)O)C(=O)O)c4ccccc4)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C34H35NO14/c1-35-13-12-33-26-18-8-9-20(45-2)28(26)49-29(33)21(10-11-34(33,44)23(35)14-18)46-31(42)19(36)15-25(39)48-27(17-6-4-3-5-7-17)32(43)47-22(30(40)41)16-24(37)38/h3-10,19,22-23,27,29,36,44H,11-16H2,1-2H3,(H,37,38)(H,40,41)/t19-,22+,23-,27-,29-,33-,34+/m0/s1
• InChIKey: PBDBECDHHIRBAP-KADONZFASA-N
• XLogP: 1.02
• TPSA: 215.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.65
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid?

The IUPAC name of (2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid (CID 140789063) is (2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid.

What is the SMILES notation for (2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid?

The canonical SMILES for (2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@@H](O)CC(=O)O[C@H](C(=O)O[C@H](CC(=O)O)C(=O)O)c4ccccc4)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314.

What is the InChIKey of (2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid?

The InChIKey is PBDBECDHHIRBAP-KADONZFASA-N. The full InChI is InChI=1S/C34H35NO14/c1-35-13-12-33-26-18-8-9-20(45-2)28(26)49-29(33)21(10-11-34(33,44)23(35)14-18)46-31(42)19(36)15-25(39)48-27(17-6-4-3-5-7-17)32(43)47-22(30(40)41)16-24(37)38/h3-10,19,22-23,27,29,36,44H,11-16H2,1-2H3,(H,37,38)(H,40,41)/t19-,22+,23-,27-,29-,33-,34+/m0/s1.

What are the key properties of (2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid?

(2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid has a molecular weight of 681.65 g/mol, XLogP of 1.02, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid is sourced from PubChem (CID 140789063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).