[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate

C35H35NO17S — CID 131838618

IUPAC[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
SMILESO=C1CC(c2ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)c4c[nH]c5ccccc45)C3OS(=O)(=O)O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C35H35NO17S/c37-14-27-28(40)29(41)30(33(51-27)49-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)50-25)52-34-31(53-54(44,45)46)35(43,16-48-34)15-47-32(42)22-13-36-23-4-2-1-3-20(22)23/h1-11,13,25,27-31,33-34,36-38,40-41,43H,12,14-16H2,(H,44,45,46)
InChIKeyPLFALMHVECZGMA-UHFFFAOYSA-N
MW773.72 g/mol
LogP0.92
Rot. Bonds11

About [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate

[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate (PubChem CID 131838618) has the molecular formula C35H35NO17S and a molecular weight of 773.72 g/mol. Its IUPAC name is [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
PubChem CID131838618
Molecular FormulaC35H35NO17S
Molecular Weight773.72 g/mol
Exact Mass773.16
IUPAC Name[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
SMILESO=C1CC(c2ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)c4c[nH]c5ccccc45)C3OS(=O)(=O)O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C35H35NO17S/c37-14-27-28(40)29(41)30(33(51-27)49-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)50-25)52-34-31(53-54(44,45)46)35(43,16-48-34)15-47-32(42)22-13-36-23-4-2-1-3-20(22)23/h1-11,13,25,27-31,33-34,36-38,40-41,43H,12,14-16H2,(H,44,45,46)
InChIKeyPLFALMHVECZGMA-UHFFFAOYSA-N
XLogP0.92
TPSA270.06 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.72
LogP ≤ 50.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate?
The IUPAC name of [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate (CID 131838618) is [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate.
What is the SMILES notation for [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate?
The canonical SMILES for [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate is O=C1CC(c2ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)c4c[nH]c5ccccc45)C3OS(=O)(=O)O)cc2)Oc2cc(O)ccc21.
What is the InChIKey of [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate?
The InChIKey is PLFALMHVECZGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO17S/c37-14-27-28(40)29(41)30(33(51-27)49-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)50-25)52-34-31(53-54(44,45)46)35(43,16-48-34)15-47-32(42)22-13-36-23-4-2-1-3-20(22)23/h1-11,13,25,27-31,33-34,36-38,40-41,43H,12,14-16H2,(H,44,45,46).
What are the key properties of [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate?
[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate has a molecular weight of 773.72 g/mol, XLogP of 0.92, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3-hydroxy-4-sulfooxyoxolan-3-yl]methyl 1H-indole-3-carboxylate is sourced from PubChem (CID 131838618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).