[7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium

C38H43NO18 — CID 163147032

About [7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium

[7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium (PubChem CID 163147032) has the molecular formula C38H43NO18 and a molecular weight of 801.75 g/mol. Its IUPAC name is [7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium.

Molecular Properties

• Compound Name: [7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium
• PubChem CID: 163147032
• Molecular Formula: C38H43NO18
• Molecular Weight: 801.75 g/mol
• Exact Mass: 801.25
• IUPAC Name: [7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium
• SMILES: [H]/[O+]=C1\CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(C(=O)OC4OC(C(=O)O)C(O)C(O)C4O)C(O)C(O)C3O)c(Cc3c[n-]c(C4(C)CCCC4)c3)c(O)c21
• InChI: InChI=1S/C38H42NO18/c1-38(6-2-3-7-38)23-9-14(13-39-23)8-16-21(12-22-24(25(16)43)19(42)11-20(53-22)15-4-5-17(40)18(41)10-15)54-36-30(48)27(45)29(47)33(56-36)35(52)57-37-31(49)26(44)28(46)32(55-37)34(50)51/h4-5,9-10,12-13,20,26-33,36-37,40-41,44-49H,2-3,6-8,11H2,1H3,(H,42,43)(H,50,51)/q-1/p+1
• InChIKey: UBLTZOCJSFWKAZ-UHFFFAOYSA-O
• XLogP: -0.78
• TPSA: 318.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.75
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium?

The IUPAC name of [7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium (CID 163147032) is [7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium.

What is the SMILES notation for [7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium?

The canonical SMILES for [7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium is [H]/[O+]=C1\CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(C(=O)OC4OC(C(=O)O)C(O)C(O)C4O)C(O)C(O)C3O)c(Cc3c[n-]c(C4(C)CCCC4)c3)c(O)c21.

What is the InChIKey of [7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium?

The InChIKey is UBLTZOCJSFWKAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H42NO18/c1-38(6-2-3-7-38)23-9-14(13-39-23)8-16-21(12-22-24(25(16)43)19(42)11-20(53-22)15-4-5-17(40)18(41)10-15)54-36-30(48)27(45)29(47)33(56-36)35(52)57-37-31(49)26(44)28(46)32(55-37)34(50)51/h4-5,9-10,12-13,20,26-33,36-37,40-41,44-49H,2-3,6-8,11H2,1H3,(H,42,43)(H,50,51)/q-1/p+1.

What are the key properties of [7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium?

[7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium has a molecular weight of 801.75 g/mol, XLogP of -0.78, 9 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium is sourced from PubChem (CID 163147032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).