(2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid

C45H47N3O16 — CID 163117570

IUPAC(2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid
SMILESCc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H]([C@@](O)(CO)OC(=O)[C@H](C(=O)O)[C@@]3(O)NCCC[C@H]3CO)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C45H47N3O16/c1-22-14-23(2)16-26(15-22)35-34-25(11-13-46-34)18-48(35)64-39-37(53)38(54)40(44(58,21-50)63-42(57)33(41(55)56)45(59)27(19-49)4-3-12-47-45)62-43(39)61-29-9-10-30-32(17-29)60-20-31(36(30)52)24-5-7-28(51)8-6-24/h5-11,13-18,20,27,33,37-40,43,46-47,49-51,53-54,58-59H,3-4,12,19,21H2,1-2H3,(H,55,56)/t27-,33-,37+,38+,39-,40+,43-,44+,45+/m0/s1
InChIKeyAIZYROUYQPKJHY-NOHYURLMSA-N
MW885.88 g/mol
LogP1.66
Rot. Bonds13

About (2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid

(2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid (PubChem CID 163117570) has the molecular formula C45H47N3O16 and a molecular weight of 885.88 g/mol. Its IUPAC name is (2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid
PubChem CID163117570
Molecular FormulaC45H47N3O16
Molecular Weight885.88 g/mol
Exact Mass885.30
IUPAC Name(2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid
SMILESCc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H]([C@@](O)(CO)OC(=O)[C@H](C(=O)O)[C@@]3(O)NCCC[C@H]3CO)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C45H47N3O16/c1-22-14-23(2)16-26(15-22)35-34-25(11-13-46-34)18-48(35)64-39-37(53)38(54)40(44(58,21-50)63-42(57)33(41(55)56)45(59)27(19-49)4-3-12-47-45)62-43(39)61-29-9-10-30-32(17-29)60-20-31(36(30)52)24-5-7-28(51)8-6-24/h5-11,13-18,20,27,33,37-40,43,46-47,49-51,53-54,58-59H,3-4,12,19,21H2,1-2H3,(H,55,56)/t27-,33-,37+,38+,39-,40+,43-,44+,45+/m0/s1
InChIKeyAIZYROUYQPKJHY-NOHYURLMSA-N
XLogP1.66
TPSA295.86 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.88
LogP ≤ 51.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid with MolForge

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Related Compounds

[(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
[(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
Npc285354
CID 42607811
[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(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 74819338
[(3S,4S,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 163058455
[(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
3-[[(2-cyclopentyl-2-hydroxyethyl)amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
CID 163116996
(2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
CID 163116997
3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163117215
3-[[(2S,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163117216
4-[2-[2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
CID 163117237
(4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
CID 163117238

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid?
The IUPAC name of (2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid (CID 163117570) is (2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid?
The canonical SMILES for (2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid is Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H]([C@@](O)(CO)OC(=O)[C@H](C(=O)O)[C@@]3(O)NCCC[C@H]3CO)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid?
The InChIKey is AIZYROUYQPKJHY-NOHYURLMSA-N. The full InChI is InChI=1S/C45H47N3O16/c1-22-14-23(2)16-26(15-22)35-34-25(11-13-46-34)18-48(35)64-39-37(53)38(54)40(44(58,21-50)63-42(57)33(41(55)56)45(59)27(19-49)4-3-12-47-45)62-43(39)61-29-9-10-30-32(17-29)60-20-31(36(30)52)24-5-7-28(51)8-6-24/h5-11,13-18,20,27,33,37-40,43,46-47,49-51,53-54,58-59H,3-4,12,19,21H2,1-2H3,(H,55,56)/t27-,33-,37+,38+,39-,40+,43-,44+,45+/m0/s1.
What are the key properties of (2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid?
(2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid has a molecular weight of 885.88 g/mol, XLogP of 1.66, 13 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid is sourced from PubChem (CID 163117570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).