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

C34H37NO19 — CID 163163501

IUPAC[7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-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)(O)C(O)C4O)C(O)C(O)C3O)c(Cc3c[n-]c(CC)c3)c(O)c21
InChIInChI=1S/C34H36NO19/c1-2-13-5-11(10-35-13)6-14-19(9-20-21(22(14)39)17(38)8-18(50-20)12-3-4-15(36)16(37)7-12)51-32-25(42)23(40)24(41)27(52-32)31(47)54-33-26(43)28(44)34(48,49)29(53-33)30(45)46/h3-5,7,9-10,18,23-29,32-33,36-37,40-44,48-49H,2,6,8H2,1H3,(H,38,39)(H,45,46)/q-1/p+1
InChIKeyUCUZWIHBPOSZNS-UHFFFAOYSA-O
MW763.66 g/mol
LogP-2.73
Rot. Bonds9

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

[7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium (PubChem CID 163163501) has the molecular formula C34H37NO19 and a molecular weight of 763.66 g/mol. Its IUPAC name is [7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium.

Molecular Properties

Compound Name[7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium
PubChem CID163163501
Molecular FormulaC34H37NO19
Molecular Weight763.66 g/mol
Exact Mass763.20
IUPAC Name[7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-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)(O)C(O)C4O)C(O)C(O)C3O)c(Cc3c[n-]c(CC)c3)c(O)c21
InChIInChI=1S/C34H36NO19/c1-2-13-5-11(10-35-13)6-14-19(9-20-21(22(14)39)17(38)8-18(50-20)12-3-4-15(36)16(37)7-12)51-32-25(42)23(40)24(41)27(52-32)31(47)54-33-26(43)28(44)34(48,49)29(53-33)30(45)46/h3-5,7,9-10,18,23-29,32-33,36-37,40-44,48-49H,2,6,8H2,1H3,(H,38,39)(H,45,46)/q-1/p+1
InChIKeyUCUZWIHBPOSZNS-UHFFFAOYSA-O
XLogP-2.73
TPSA338.32 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.66
LogP ≤ 5-2.73
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium?
The IUPAC name of [7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium (CID 163163501) is [7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium.
What is the SMILES notation for [7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium?
The canonical SMILES for [7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-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)(O)C(O)C4O)C(O)C(O)C3O)c(Cc3c[n-]c(CC)c3)c(O)c21.
What is the InChIKey of [7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium?
The InChIKey is UCUZWIHBPOSZNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H36NO19/c1-2-13-5-11(10-35-13)6-14-19(9-20-21(22(14)39)17(38)8-18(50-20)12-3-4-15(36)16(37)7-12)51-32-25(42)23(40)24(41)27(52-32)31(47)54-33-26(43)28(44)34(48,49)29(53-33)30(45)46/h3-5,7,9-10,18,23-29,32-33,36-37,40-44,48-49H,2,6,8H2,1H3,(H,38,39)(H,45,46)/q-1/p+1.
What are the key properties of [7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium?
[7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium has a molecular weight of 763.66 g/mol, XLogP of -2.73, 9 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium is sourced from PubChem (CID 163163501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).