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

C35H35NO14 — CID 163058456

IUPAC[(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
SMILESO=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27+,28-,29-,30+,31+,33+,34-,35-/m0/s1
InChIKeyGNJDLKNJCWOSBO-WEARKXPKSA-N
MW693.66 g/mol
LogP1.09
Rot. Bonds9

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

[(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate (PubChem CID 163058456) has the molecular formula C35H35NO14 and a molecular weight of 693.66 g/mol. Its IUPAC name is [(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
PubChem CID163058456
Molecular FormulaC35H35NO14
Molecular Weight693.66 g/mol
Exact Mass693.21
IUPAC Name[(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
SMILESO=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27+,28-,29-,30+,31+,33+,34-,35-/m0/s1
InChIKeyGNJDLKNJCWOSBO-WEARKXPKSA-N
XLogP1.09
TPSA226.69 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.66
LogP ≤ 51.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze [(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate with MolForge

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Related Compounds

[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone
CID 66552306
[(3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
CID 76321812
[(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-5-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate
CID 101874018
[(1S,17R,19S,21E,22S)-1-hydroxy-17-(hydroxymethyl)-8-(1H-indol-4-yl)-21-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5,15-dioxo-4,12,16,23-tetraoxatricyclo[17.3.1.06,11]tricosa-6(11),7,9-trien-22-yl] octanoate
CID 155542191
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
CID 101938909
6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-3-carboxylic acid
CID 77499210
N-[7-[(2R,3R,4S,5R)-4-hydroxy-5-methoxy-3,6,6-trimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-3-carboxamide
CID 49798561
7-hydroxy-2-(1H-indol-3-yl)chromen-4-one
CID 72201888
(3Z)-3-[[1-[3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 72945107
5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid
CID 162846523
6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid
CID 68437030
5,7-dihydroxy-2-(1H-indol-3-yl)-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 49865598

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate?
The IUPAC name of [(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate (CID 163058456) is [(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate.
What is the SMILES notation for [(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate?
The canonical SMILES for [(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate is O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21.
What is the InChIKey of [(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate?
The InChIKey is GNJDLKNJCWOSBO-WEARKXPKSA-N. The full InChI is InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27+,28-,29-,30+,31+,33+,34-,35-/m0/s1.
What are the key properties of [(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate?
[(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate has a molecular weight of 693.66 g/mol, XLogP of 1.09, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate is sourced from PubChem (CID 163058456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).