3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C38H40N2O14 — CID 162831879

About 3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162831879) has the molecular formula C38H40N2O14 and a molecular weight of 748.74 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162831879
• Molecular Formula: C38H40N2O14
• Molecular Weight: 748.74 g/mol
• Exact Mass: 748.25
• IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OC)O[C@H]1c3c(Cn4cc5cc[nH]c5c4)cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCC(=O)CC3)[C@@H]21
• InChI: InChI=1S/C38H40N2O14/c1-48-24-4-3-22-30-36(53-34(22)35(24)49-2)29-19(15-40-14-18-7-10-39-23(18)16-40)11-21(12-25(29)54-38(30)8-5-20(41)6-9-38)51-37-33(47)32(46)31(45)26(52-37)17-50-28(44)13-27(42)43/h3-4,7,10-12,14,16,26,30-33,36-37,39,45-47H,5-6,8-9,13,15,17H2,1-2H3,(H,42,43)/t26-,30+,31-,32+,33-,36+,37-/m1/s1
• InChIKey: MZERWBJSFLMALW-JQMYSONGSA-N
• XLogP: 2.73
• TPSA: 217.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.74
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162831879) is 3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)O[C@H]1c3c(Cn4cc5cc[nH]c5c4)cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCC(=O)CC3)[C@@H]21.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is MZERWBJSFLMALW-JQMYSONGSA-N. The full InChI is InChI=1S/C38H40N2O14/c1-48-24-4-3-22-30-36(53-34(22)35(24)49-2)29-19(15-40-14-18-7-10-39-23(18)16-40)11-21(12-25(29)54-38(30)8-5-20(41)6-9-38)51-37-33(47)32(46)31(45)26(52-37)17-50-28(44)13-27(42)43/h3-4,7,10-12,14,16,26,30-33,36-37,39,45-47H,5-6,8-9,13,15,17H2,1-2H3,(H,42,43)/t26-,30+,31-,32+,33-,36+,37-/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 748.74 g/mol, XLogP of 2.73, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162831879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).