(2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid

C32H33NO11 — CID 140789242

About (2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid

(2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid (PubChem CID 140789242) has the molecular formula C32H33NO11 and a molecular weight of 607.61 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
• PubChem CID: 140789242
• Molecular Formula: C32H33NO11
• Molecular Weight: 607.61 g/mol
• Exact Mass: 607.21
• IUPAC Name: (2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
• SMILES: C[C@H](OC(=O)CCC(=O)OC1=CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O[C@H](C(=O)O)c1ccccc1
• InChI: InChI=1S/C32H33NO11/c1-17(30(39)44-26(29(37)38)18-6-4-3-5-7-18)41-23(35)10-11-24(36)42-21-12-13-32(40)22-16-19-8-9-20(34)27-25(19)31(32,28(21)43-27)14-15-33(22)2/h3-9,12,17,22,26,28,34,40H,10-11,13-16H2,1-2H3,(H,37,38)/t17-,22-,26-,28-,31-,32+/m0/s1
• InChIKey: WXCMUDWVHXSSSC-UQVMBFIASA-N
• XLogP: 2.29
• TPSA: 169.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.61
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid?

The IUPAC name of (2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid (CID 140789242) is (2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid?

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

What is the InChIKey of (2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid?

The InChIKey is WXCMUDWVHXSSSC-UQVMBFIASA-N. The full InChI is InChI=1S/C32H33NO11/c1-17(30(39)44-26(29(37)38)18-6-4-3-5-7-18)41-23(35)10-11-24(36)42-21-12-13-32(40)22-16-19-8-9-20(34)27-25(19)31(32,28(21)43-27)14-15-33(22)2/h3-9,12,17,22,26,28,34,40H,10-11,13-16H2,1-2H3,(H,37,38)/t17-,22-,26-,28-,31-,32+/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid?

(2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid has a molecular weight of 607.61 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[4-[[(4S,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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid is sourced from PubChem (CID 140789242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).