(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]oxy-2-phenylacetyl]oxy-2-phenylacetic acid

C37H35NO11 — CID 140789230

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]oxy-2-phenylacetyl]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]oxy-2-phenylacetyl]oxy-2-phenylacetic acid (PubChem CID 140789230) has the molecular formula C37H35NO11 and a molecular weight of 669.68 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]oxy-2-phenylacetyl]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]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
• PubChem CID: 140789230
• Molecular Formula: C37H35NO11
• Molecular Weight: 669.68 g/mol
• Exact Mass: 669.22
• 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]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCC(=O)O[C@H](C(=O)O[C@H](C(=O)O)c2ccccc2)c2ccccc2)=CC[C@@]3(O)[C@@H]1C5
• InChI: InChI=1S/C37H35NO11/c1-38-19-18-36-29-23-12-13-24(39)32(29)48-33(36)25(16-17-37(36,45)26(38)20-23)46-27(40)14-15-28(41)47-31(22-10-6-3-7-11-22)35(44)49-30(34(42)43)21-8-4-2-5-9-21/h2-13,16,26,30-31,33,39,45H,14-15,17-20H2,1H3,(H,42,43)/t26-,30-,31-,33-,36-,37+/m0/s1
• InChIKey: DLMKRYGIOYUGOI-VWRCAKLPSA-N
• XLogP: 3.65
• TPSA: 169.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.68
LogP ≤ 5	3.65
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]oxy-2-phenylacetyl]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]oxy-2-phenylacetyl]oxy-2-phenylacetic acid (CID 140789230) 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]oxy-2-phenylacetyl]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]oxy-2-phenylacetyl]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]oxy-2-phenylacetyl]oxy-2-phenylacetic acid is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCC(=O)O[C@H](C(=O)O[C@H](C(=O)O)c2ccccc2)c2ccccc2)=CC[C@@]3(O)[C@@H]1C5.

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]oxy-2-phenylacetyl]oxy-2-phenylacetic acid?

The InChIKey is DLMKRYGIOYUGOI-VWRCAKLPSA-N. The full InChI is InChI=1S/C37H35NO11/c1-38-19-18-36-29-23-12-13-24(39)32(29)48-33(36)25(16-17-37(36,45)26(38)20-23)46-27(40)14-15-28(41)47-31(22-10-6-3-7-11-22)35(44)49-30(34(42)43)21-8-4-2-5-9-21/h2-13,16,26,30-31,33,39,45H,14-15,17-20H2,1H3,(H,42,43)/t26-,30-,31-,33-,36-,37+/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]oxy-2-phenylacetyl]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]oxy-2-phenylacetyl]oxy-2-phenylacetic acid has a molecular weight of 669.68 g/mol, XLogP of 3.65, 10 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]oxy-2-phenylacetyl]oxy-2-phenylacetic acid is sourced from PubChem (CID 140789230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).