(2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid

C38H37NO12 — CID 129177036

About (2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid

(2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid (PubChem CID 129177036) has the molecular formula C38H37NO12 and a molecular weight of 699.71 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
• PubChem CID: 129177036
• Molecular Formula: C38H37NO12
• Molecular Weight: 699.71 g/mol
• Exact Mass: 699.23
• IUPAC Name: (2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
• SMILES: CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)C[C@H](O)C(=O)O[C@H](C(=O)O[C@H](C(=O)O)c2ccccc2)c2ccccc2)=CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C38H37NO12/c1-39-17-16-37-29-23-12-13-24(20-40)30(29)49-33(37)26(14-15-38(37,47)27(39)18-23)48-28(42)19-25(41)35(45)51-32(22-10-6-3-7-11-22)36(46)50-31(34(43)44)21-8-4-2-5-9-21/h2-14,25,27,31-33,40-41,47H,15-20H2,1H3,(H,43,44)/t25-,27+,31-,32-,33-,37-,38+/m0/s1
• InChIKey: AXPLOFRBTADXFZ-VJBJCNDUSA-N
• XLogP: 2.40
• TPSA: 189.36 Ų
• H-Bond Donors: 4
• 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	2.40
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-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid?

The IUPAC name of (2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid (CID 129177036) is (2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid is CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)C[C@H](O)C(=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-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid?

The InChIKey is AXPLOFRBTADXFZ-VJBJCNDUSA-N. The full InChI is InChI=1S/C38H37NO12/c1-39-17-16-37-29-23-12-13-24(20-40)30(29)49-33(37)26(14-15-38(37,47)27(39)18-23)48-28(42)19-25(41)35(45)51-32(22-10-6-3-7-11-22)36(46)50-31(34(43)44)21-8-4-2-5-9-21/h2-14,25,27,31-33,40-41,47H,15-20H2,1H3,(H,43,44)/t25-,27+,31-,32-,33-,37-,38+/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid?

(2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid has a molecular weight of 699.71 g/mol, XLogP of 2.40, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid is sourced from PubChem (CID 129177036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).