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

C32H33NO12 — CID 122681432

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

(2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid (PubChem CID 122681432) has the molecular formula C32H33NO12 and a molecular weight of 623.61 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid
• PubChem CID: 122681432
• Molecular Formula: C32H33NO12
• Molecular Weight: 623.61 g/mol
• Exact Mass: 623.20
• IUPAC Name: (2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid
• SMILES: C[C@H](OC(=O)[C@@H](OC(=O)C[C@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1)C(=O)O
• InChI: InChI=1S/C32H33NO12/c1-16(28(37)38)42-30(40)25(17-6-4-3-5-7-17)44-23(36)15-20(35)29(39)43-21-10-11-32(41)22-14-18-8-9-19(34)26-24(18)31(32,27(21)45-26)12-13-33(22)2/h3-10,16,20,22,25,27,34-35,41H,11-15H2,1-2H3,(H,37,38)/t16-,20-,22+,25-,27-,31-,32+/m0/s1
• InChIKey: OCZDFGARVWDALZ-CHFNKZETSA-N
• XLogP: 1.26
• TPSA: 189.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.61
LogP ≤ 5	1.26
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 (2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid (CID 122681432) is (2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid.

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

The canonical SMILES for (2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid is C[C@H](OC(=O)[C@@H](OC(=O)C[C@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)c1ccccc1)C(=O)O.

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

The InChIKey is OCZDFGARVWDALZ-CHFNKZETSA-N. The full InChI is InChI=1S/C32H33NO12/c1-16(28(37)38)42-30(40)25(17-6-4-3-5-7-17)44-23(36)15-20(35)29(39)43-21-10-11-32(41)22-14-18-8-9-19(34)26-24(18)31(32,27(21)45-26)12-13-33(22)2/h3-10,16,20,22,25,27,34-35,41H,11-15H2,1-2H3,(H,37,38)/t16-,20-,22+,25-,27-,31-,32+/m0/s1.

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

(2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid has a molecular weight of 623.61 g/mol, XLogP of 1.26, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid is sourced from PubChem (CID 122681432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).