6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid

C42H42N4O13 — CID 163119594

About 6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid

6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid (PubChem CID 163119594) has the molecular formula C42H42N4O13 and a molecular weight of 810.81 g/mol. Its IUPAC name is 6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid
• PubChem CID: 163119594
• Molecular Formula: C42H42N4O13
• Molecular Weight: 810.81 g/mol
• Exact Mass: 810.27
• IUPAC Name: 6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid
• SMILES: [H]/N=C1\C=CC(CCOc2ccc(C3C=C(O)c4c(cc(OC5OC(C(=O)O)C(O)(CC6=NC=NC6)C(O)C5O)c(OC5(c6cccc(O)c6)CCCC5)c4O)O3)cc2)=N1
• InChI: InChI=1S/C42H42N4O13/c43-32-11-8-24(46-32)12-15-55-27-9-6-22(7-10-27)29-17-28(48)33-30(56-29)18-31(36(34(33)49)59-41(13-1-2-14-41)23-4-3-5-26(47)16-23)57-40-35(50)37(51)42(54,38(58-40)39(52)53)19-25-20-44-21-45-25/h3-11,16-18,21,29,35,37-38,40,43,47-51,54H,1-2,12-15,19-20H2,(H,52,53)/b43-32+
• InChIKey: ICMALDVXZFYCCS-WUGRJRDASA-N
• XLogP: 4.25
• TPSA: 265.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.81
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid?

The IUPAC name of 6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid (CID 163119594) is 6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid.

What is the SMILES notation for 6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid?

The canonical SMILES for 6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid is [H]/N=C1\C=CC(CCOc2ccc(C3C=C(O)c4c(cc(OC5OC(C(=O)O)C(O)(CC6=NC=NC6)C(O)C5O)c(OC5(c6cccc(O)c6)CCCC5)c4O)O3)cc2)=N1.

What is the InChIKey of 6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid?

The InChIKey is ICMALDVXZFYCCS-WUGRJRDASA-N. The full InChI is InChI=1S/C42H42N4O13/c43-32-11-8-24(46-32)12-15-55-27-9-6-22(7-10-27)29-17-28(48)33-30(56-29)18-31(36(34(33)49)59-41(13-1-2-14-41)23-4-3-5-26(47)16-23)57-40-35(50)37(51)42(54,38(58-40)39(52)53)19-25-20-44-21-45-25/h3-11,16-18,21,29,35,37-38,40,43,47-51,54H,1-2,12-15,19-20H2,(H,52,53)/b43-32+.

What are the key properties of 6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid?

6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid has a molecular weight of 810.81 g/mol, XLogP of 4.25, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 163119594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).