[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate

C42H45NO24 — CID 163009172

IUPAC[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate
SMILESO=C(C[C@@]1(O)C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C42H45NO24/c44-11-23-28(51)32(55)37(67-38-33(56)27(50)20(48)12-61-38)40(64-23)66-36-30(53)26-19(47)8-15(45)9-22(26)62-35(36)14-5-6-18(46)21(7-14)63-39-34(57)31(54)29(52)24(65-39)13-60-25(49)10-42(59)16-3-1-2-4-17(16)43-41(42)58/h1-9,20,23-24,27-29,31-34,37-40,44-48,50-52,54-57,59H,10-13H2,(H,43,58)/t20-,23-,24-,27+,28-,29-,31+,32+,33-,34-,37-,38+,39-,40+,42+/m1/s1
InChIKeyFVNUMSCOAVDULO-XJAXPRKESA-N
MW947.80 g/mol
LogP-3.82
Rot. Bonds12

About [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate

[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate (PubChem CID 163009172) has the molecular formula C42H45NO24 and a molecular weight of 947.80 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate
PubChem CID163009172
Molecular FormulaC42H45NO24
Molecular Weight947.80 g/mol
Exact Mass947.23
IUPAC Name[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate
SMILESO=C(C[C@@]1(O)C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C42H45NO24/c44-11-23-28(51)32(55)37(67-38-33(56)27(50)20(48)12-61-38)40(64-23)66-36-30(53)26-19(47)8-15(45)9-22(26)62-35(36)14-5-6-18(46)21(7-14)63-39-34(57)31(54)29(52)24(65-39)13-60-25(49)10-42(59)16-3-1-2-4-17(16)43-41(42)58/h1-9,20,23-24,27-29,31-34,37-40,44-48,50-52,54-57,59H,10-13H2,(H,43,58)/t20-,23-,24-,27+,28-,29-,31+,32+,33-,34-,37-,38+,39-,40+,42+/m1/s1
InChIKeyFVNUMSCOAVDULO-XJAXPRKESA-N
XLogP-3.82
TPSA403.98 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.80
LogP ≤ 5-3.82
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Analyze [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate with MolForge

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Related Compounds

Secaloside A
CID 101704369
secalosdie A/B
CID 10102512
Secaloside C
CID 131751585
I+/--D-Glucopyranoside, 3,6-O-[[(1I+/-,2I+/-,3I(2))-5-[[6-O-[(2,3-dihydro-2-oxo-1H-indol-3-yl)acetyl]-I(2)-D-glucopyranosyl]oxy]-2,3-dihydro-6-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-1H-indene-1,2-diyl]dicarbonyl]-I(2)-D-fructofuranosyl
CID 131751581
3,4,5-trihydroxy-6-((5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl)oxy)-N-phenyltetrahydro-2h-pyran-2-carboxamide
CID 163184808
3,4,5-trihydroxy-6-((5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl)oxy)-N-(4-hydroxyphenyl)tetrahydro-2h-pyran-2-carboxamide
CID 163184809
3,4,5-trihydroxy-6-((5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl)oxy)-N-(p-tolyl)tetrahydro-2h-pyran-2-carboxamide
CID 163184810
3,4,5-trihydroxy-6-((5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl)oxy)-N-(2-hydroxyphenyl)tetrahydro-2h-pyran-2-carboxamide
CID 163184812
3,4,5-trihydroxy-6-((5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl)oxy)-N-(m-tolyl)tetrahydro-2h-pyran-2-carboxamide
CID 163184813
3,4,5-trihydroxy-6-((5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl)oxy)-N-(2-methoxyphenyl)tetrahydro-2h-pyran-2-carboxamide
CID 163184816
3,4,5-trihydroxy-6-((5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl)oxy)-N-(3-methoxyphenyl)tetrahydro-2h-pyran-2-carboxamide
CID 163184817
3,4,5-trihydroxy-6-((5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl)oxy)-N-(4-methoxyphenyl)tetrahydro-2h-pyran-2-carboxamide
CID 163184818

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate (CID 163009172) is [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate is O=C(C[C@@]1(O)C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate?
The InChIKey is FVNUMSCOAVDULO-XJAXPRKESA-N. The full InChI is InChI=1S/C42H45NO24/c44-11-23-28(51)32(55)37(67-38-33(56)27(50)20(48)12-61-38)40(64-23)66-36-30(53)26-19(47)8-15(45)9-22(26)62-35(36)14-5-6-18(46)21(7-14)63-39-34(57)31(54)29(52)24(65-39)13-60-25(49)10-42(59)16-3-1-2-4-17(16)43-41(42)58/h1-9,20,23-24,27-29,31-34,37-40,44-48,50-52,54-57,59H,10-13H2,(H,43,58)/t20-,23-,24-,27+,28-,29-,31+,32+,33-,34-,37-,38+,39-,40+,42+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate?
[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate has a molecular weight of 947.80 g/mol, XLogP of -3.82, 12 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetate is sourced from PubChem (CID 163009172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).