(2S)-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]oxy-2-phenylacetic acid

C38H37NO12 — CID 140789402

About (2S)-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]oxy-2-phenylacetic acid

(2S)-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]oxy-2-phenylacetic acid (PubChem CID 140789402) has the molecular formula C38H37NO12 and a molecular weight of 699.71 g/mol. Its IUPAC name is (2S)-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]oxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-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]oxy-2-phenylacetic acid
• PubChem CID: 140789402
• Molecular Formula: C38H37NO12
• Molecular Weight: 699.71 g/mol
• Exact Mass: 699.23
• IUPAC Name: (2S)-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]oxy-2-phenylacetic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@@H](O)CC(=O)O[C@H](C(=O)O[C@H](C(=O)O)c4ccccc4)c4ccccc4)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C38H37NO12/c1-39-18-17-37-29-23-13-14-25(47-2)32(29)50-33(37)26(15-16-38(37,46)27(39)19-23)48-35(44)24(40)20-28(41)49-31(22-11-7-4-8-12-22)36(45)51-30(34(42)43)21-9-5-3-6-10-21/h3-15,24,27,30-31,33,40,46H,16-20H2,1-2H3,(H,42,43)/t24-,27-,30-,31-,33-,37-,38+/m0/s1
• InChIKey: DAHHPSPRDXAVJF-SDACIOMPSA-N
• XLogP: 2.92
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.71
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
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 (2S)-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]oxy-2-phenylacetic acid?

The IUPAC name of (2S)-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]oxy-2-phenylacetic acid (CID 140789402) is (2S)-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]oxy-2-phenylacetic acid.

What is the SMILES notation for (2S)-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]oxy-2-phenylacetic acid?

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

What is the InChIKey of (2S)-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]oxy-2-phenylacetic acid?

The InChIKey is DAHHPSPRDXAVJF-SDACIOMPSA-N. The full InChI is InChI=1S/C38H37NO12/c1-39-18-17-37-29-23-13-14-25(47-2)32(29)50-33(37)26(15-16-38(37,46)27(39)19-23)48-35(44)24(40)20-28(41)49-31(22-11-7-4-8-12-22)36(45)51-30(34(42)43)21-9-5-3-6-10-21/h3-15,24,27,30-31,33,40,46H,16-20H2,1-2H3,(H,42,43)/t24-,27-,30-,31-,33-,37-,38+/m0/s1.

What are the key properties of (2S)-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]oxy-2-phenylacetic acid?

(2S)-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]oxy-2-phenylacetic acid has a molecular weight of 699.71 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]oxy-2-phenylacetic acid is sourced from PubChem (CID 140789402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).