[5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium

C43H45N4O14+ — CID 163177339

About [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium

[5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium (PubChem CID 163177339) has the molecular formula C43H45N4O14+ and a molecular weight of 841.85 g/mol. Its IUPAC name is [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium.

Molecular Properties

• Compound Name: [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium
• PubChem CID: 163177339
• Molecular Formula: C43H45N4O14+
• Molecular Weight: 841.85 g/mol
• Exact Mass: 841.29
• IUPAC Name: [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium
• SMILES: [NH2+]=C1C=CC(C(O)COc2ccc(C3C=C(O)c4c(cc(OC5OC(C(=O)O)C(O)(C6(C7=NC=NC7)CCCCC6)C(O)C5O)c(OCc5cccc(O)c5)c4O)O3)cc2)=N1
• InChI: InChI=1S/C43H44N4O14/c44-33-12-11-26(47-33)28(50)20-57-25-9-7-23(8-10-25)29-16-27(49)34-30(59-29)17-31(37(35(34)51)58-19-22-5-4-6-24(48)15-22)60-41-36(52)38(53)43(56,39(61-41)40(54)55)42(13-2-1-3-14-42)32-18-45-21-46-32/h4-12,15-17,21,28-29,36,38-39,41,44,48-53,56H,1-3,13-14,18-20H2,(H,54,55)/p+1
• InChIKey: GGMJQEFKKSTJTH-UHFFFAOYSA-O
• XLogP: 1.69
• TPSA: 287.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.85
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	9
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 [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium?

The IUPAC name of [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium (CID 163177339) is [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium.

What is the SMILES notation for [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium?

The canonical SMILES for [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium is [NH2+]=C1C=CC(C(O)COc2ccc(C3C=C(O)c4c(cc(OC5OC(C(=O)O)C(O)(C6(C7=NC=NC7)CCCCC6)C(O)C5O)c(OCc5cccc(O)c5)c4O)O3)cc2)=N1.

What is the InChIKey of [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium?

The InChIKey is GGMJQEFKKSTJTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H44N4O14/c44-33-12-11-26(47-33)28(50)20-57-25-9-7-23(8-10-25)29-16-27(49)34-30(59-29)17-31(37(35(34)51)58-19-22-5-4-6-24(48)15-22)60-41-36(52)38(53)43(56,39(61-41)40(54)55)42(13-2-1-3-14-42)32-18-45-21-46-32/h4-12,15-17,21,28-29,36,38-39,41,44,48-53,56H,1-3,13-14,18-20H2,(H,54,55)/p+1.

What are the key properties of [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium?

[5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium has a molecular weight of 841.85 g/mol, XLogP of 1.69, 13 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium is sourced from PubChem (CID 163177339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).