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

C34H38N5O13+ — CID 163183024

IUPAC[5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium
SMILESCNCCOc1c(OC2OC(C(=O)O)C(O)(CC3=NC=NC3)C(O)C2O)cc2c(c1O)C(O)=CC(c1ccc(OCC(O)C3=NC(=[NH2+])C=C3)cc1)O2
InChIInChI=1S/C34H37N5O13/c1-36-8-9-48-29-24(51-33-28(43)30(44)34(47,31(52-33)32(45)46)12-17-13-37-15-38-17)11-23-26(27(29)42)20(40)10-22(50-23)16-2-4-18(5-3-16)49-14-21(41)19-6-7-25(35)39-19/h2-7,10-11,15,21-22,28,30-31,33,35-36,40-44,47H,8-9,12-14H2,1H3,(H,45,46)/p+1
InChIKeyRYHHZLVAXCABIT-UHFFFAOYSA-O
MW724.70 g/mol
LogP-1.55
Rot. Bonds14

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

[5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium (PubChem CID 163183024) has the molecular formula C34H38N5O13+ and a molecular weight of 724.70 g/mol. Its IUPAC name is [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-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-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium
PubChem CID163183024
Molecular FormulaC34H38N5O13+
Molecular Weight724.70 g/mol
Exact Mass724.25
IUPAC Name[5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium
SMILESCNCCOc1c(OC2OC(C(=O)O)C(O)(CC3=NC=NC3)C(O)C2O)cc2c(c1O)C(O)=CC(c1ccc(OCC(O)C3=NC(=[NH2+])C=C3)cc1)O2
InChIInChI=1S/C34H37N5O13/c1-36-8-9-48-29-24(51-33-28(43)30(44)34(47,31(52-33)32(45)46)12-17-13-37-15-38-17)11-23-26(27(29)42)20(40)10-22(50-23)16-2-4-18(5-3-16)49-14-21(41)19-6-7-25(35)39-19/h2-7,10-11,15,21-22,28,30-31,33,35-36,40-44,47H,8-9,12-14H2,1H3,(H,45,46)/p+1
InChIKeyRYHHZLVAXCABIT-UHFFFAOYSA-O
XLogP-1.55
TPSA279.53 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.70
LogP ≤ 5-1.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-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-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium (CID 163183024) is [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-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-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-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-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium is CNCCOc1c(OC2OC(C(=O)O)C(O)(CC3=NC=NC3)C(O)C2O)cc2c(c1O)C(O)=CC(c1ccc(OCC(O)C3=NC(=[NH2+])C=C3)cc1)O2.
What is the InChIKey of [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium?
The InChIKey is RYHHZLVAXCABIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H37N5O13/c1-36-8-9-48-29-24(51-33-28(43)30(44)34(47,31(52-33)32(45)46)12-17-13-37-15-38-17)11-23-26(27(29)42)20(40)10-22(50-23)16-2-4-18(5-3-16)49-14-21(41)19-6-7-25(35)39-19/h2-7,10-11,15,21-22,28,30-31,33,35-36,40-44,47H,8-9,12-14H2,1H3,(H,45,46)/p+1.
What are the key properties of [5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium?
[5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium has a molecular weight of 724.70 g/mol, XLogP of -1.55, 14 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-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[2-(methylamino)ethoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium is sourced from PubChem (CID 163183024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).