6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C41H43NO20 — CID 131838617

IUPAC6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C1CC(c2ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)c4c[nH]c5ccccc45)C3O)cc2)Oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc21
InChIInChI=1S/C41H43NO20/c43-14-27-28(45)30(47)34(62-40-35(50)41(54,16-56-40)15-55-37(53)22-13-42-23-4-2-1-3-20(22)23)39(60-27)57-18-7-5-17(6-8-18)25-12-24(44)21-10-9-19(11-26(21)59-25)58-38-32(49)29(46)31(48)33(61-38)36(51)52/h1-11,13,25,27-35,38-40,42-43,45-50,54H,12,14-16H2,(H,51,52)
InChIKeyXGUMKODEYISYIC-UHFFFAOYSA-N
MW869.78 g/mol
LogP-1.35
Rot. Bonds12

About 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131838617) has the molecular formula C41H43NO20 and a molecular weight of 869.78 g/mol. Its IUPAC name is 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131838617
Molecular FormulaC41H43NO20
Molecular Weight869.78 g/mol
Exact Mass869.24
IUPAC Name6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C1CC(c2ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)c4c[nH]c5ccccc45)C3O)cc2)Oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc21
InChIInChI=1S/C41H43NO20/c43-14-27-28(45)30(47)34(62-40-35(50)41(54,16-56-40)15-55-37(53)22-13-42-23-4-2-1-3-20(22)23)39(60-27)57-18-7-5-17(6-8-18)25-12-24(44)21-10-9-19(11-26(21)59-25)58-38-32(49)29(46)31(48)33(61-38)36(51)52/h1-11,13,25,27-35,38-40,42-43,45-50,54H,12,14-16H2,(H,51,52)
InChIKeyXGUMKODEYISYIC-UHFFFAOYSA-N
XLogP-1.35
TPSA322.91 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.78
LogP ≤ 5-1.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Analyze 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131838617) is 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C1CC(c2ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)c4c[nH]c5ccccc45)C3O)cc2)Oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc21.
What is the InChIKey of 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XGUMKODEYISYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43NO20/c43-14-27-28(45)30(47)34(62-40-35(50)41(54,16-56-40)15-55-37(53)22-13-42-23-4-2-1-3-20(22)23)39(60-27)57-18-7-5-17(6-8-18)25-12-24(44)21-10-9-19(11-26(21)59-25)58-38-32(49)29(46)31(48)33(61-38)36(51)52/h1-11,13,25,27-35,38-40,42-43,45-50,54H,12,14-16H2,(H,51,52).
What are the key properties of 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 869.78 g/mol, XLogP of -1.35, 12 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131838617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).