(1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid

C36H32N2O18 — CID 162873882

IUPAC(1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid
SMILESNc1ccc(Cc2c(O[C@@H]3O[C@@]4(CC#C[C@@]5(C(=O)O)O[C@H](OC4=O)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]3O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)cn1
InChIInChI=1S/C36H32N2O18/c37-22-5-2-13(12-38-22)8-15-20(11-21-23(24(15)42)18(41)10-19(52-21)14-3-4-16(39)17(40)9-14)53-31-27(45)26(44)30(48)36(56-31)7-1-6-35(33(49)50)29(47)25(43)28(46)32(55-35)54-34(36)51/h2-5,9-12,25-32,39-40,42-48H,7-8H2,(H2,37,38)(H,49,50)/t25-,26-,27-,28-,29+,30+,31-,32+,35-,36+/m1/s1
InChIKeyOTSJSIDAXFLRMO-ZYPREDMYSA-N
MW780.65 g/mol
LogP-2.09
Rot. Bonds6

About (1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid

(1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid (PubChem CID 162873882) has the molecular formula C36H32N2O18 and a molecular weight of 780.65 g/mol. Its IUPAC name is (1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid.

Molecular Properties

Compound Name(1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid
PubChem CID162873882
Molecular FormulaC36H32N2O18
Molecular Weight780.65 g/mol
Exact Mass780.17
IUPAC Name(1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid
SMILESNc1ccc(Cc2c(O[C@@H]3O[C@@]4(CC#C[C@@]5(C(=O)O)O[C@H](OC4=O)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]3O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)cn1
InChIInChI=1S/C36H32N2O18/c37-22-5-2-13(12-38-22)8-15-20(11-21-23(24(15)42)18(41)10-19(52-21)14-3-4-16(39)17(40)9-14)53-31-27(45)26(44)30(48)36(56-31)7-1-6-35(33(49)50)29(47)25(43)28(46)32(55-35)54-34(36)51/h2-5,9-12,25-32,39-40,42-48H,7-8H2,(H2,37,38)(H,49,50)/t25-,26-,27-,28-,29+,30+,31-,32+,35-,36+/m1/s1
InChIKeyOTSJSIDAXFLRMO-ZYPREDMYSA-N
XLogP-2.09
TPSA342.48 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.65
LogP ≤ 5-2.09
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid
CID 163127096
CID 163147532
CID 163147532
(1R,3'S,4S,4'S,5'R,6'S,8S,10R,11R)-6'-[2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',9,9,10,11-hexahydroxy-5'-(3-hydroxypropoxy)-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid
CID 163176235
(2S,3S,4S,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid
CID 162803944
6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-2-(methylaminomethyl)oxane-2-carboxylic acid
CID 162803942
7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one
CID 162975042
7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one
CID 162975041
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162890564
2-(3,4-dihydroxyphenyl)-7-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxychromen-4-one
CID 59991321
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 23304594
5-[6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 74977881
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5488685

Frequently Asked Questions

What is the IUPAC name of (1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid?
The IUPAC name of (1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid (CID 162873882) is (1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid.
What is the SMILES notation for (1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid?
The canonical SMILES for (1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid is Nc1ccc(Cc2c(O[C@@H]3O[C@@]4(CC#C[C@@]5(C(=O)O)O[C@H](OC4=O)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]3O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)cn1.
What is the InChIKey of (1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid?
The InChIKey is OTSJSIDAXFLRMO-ZYPREDMYSA-N. The full InChI is InChI=1S/C36H32N2O18/c37-22-5-2-13(12-38-22)8-15-20(11-21-23(24(15)42)18(41)10-19(52-21)14-3-4-16(39)17(40)9-14)53-31-27(45)26(44)30(48)36(56-31)7-1-6-35(33(49)50)29(47)25(43)28(46)32(55-35)54-34(36)51/h2-5,9-12,25-32,39-40,42-48H,7-8H2,(H2,37,38)(H,49,50)/t25-,26-,27-,28-,29+,30+,31-,32+,35-,36+/m1/s1.
What are the key properties of (1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid?
(1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid has a molecular weight of 780.65 g/mol, XLogP of -2.09, 6 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid is sourced from PubChem (CID 162873882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).