[7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium

C37H37NO18 — CID 163128628

IUPAC[7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)c(O)c2)Oc2cc(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)c(Cc3c[n-]c(CC)c3)c(O)c21
InChIInChI=1S/C37H36NO18/c1-2-16-8-14(13-38-16)9-17-22(12-23-24(25(17)42)20(41)11-21(52-23)15-4-5-18(39)19(40)10-15)53-32-28(45)27(44)31(48)37(56-32)7-3-6-36(34(49)50)30(47)26(43)29(46)33(55-36)54-35(37)51/h4-5,8,10,12-13,21,26-33,39-40,43-48H,2,7,9,11H2,1H3,(H,41,42)(H,49,50)/q-1/p+1/t21?,26-,27-,28-,29-,30+,31+,32+,33+,36+,37+/m1/s1
InChIKeyBELUYYKYLWREIF-GLGXHREXSA-O
MW783.69 g/mol
LogP-1.90
Rot. Bonds7

About [7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium

[7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium (PubChem CID 163128628) has the molecular formula C37H37NO18 and a molecular weight of 783.69 g/mol. Its IUPAC name is [7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium.

Molecular Properties

Compound Name[7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium
PubChem CID163128628
Molecular FormulaC37H37NO18
Molecular Weight783.69 g/mol
Exact Mass783.20
IUPAC Name[7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)c(O)c2)Oc2cc(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)c(Cc3c[n-]c(CC)c3)c(O)c21
InChIInChI=1S/C37H36NO18/c1-2-16-8-14(13-38-16)9-17-22(12-23-24(25(17)42)20(41)11-21(52-23)15-4-5-18(39)19(40)10-15)53-32-28(45)27(44)31(48)37(56-32)7-3-6-36(34(49)50)30(47)26(43)29(46)33(55-36)54-35(37)51/h4-5,8,10,12-13,21,26-33,39-40,43-48H,2,7,9,11H2,1H3,(H,41,42)(H,49,50)/q-1/p+1/t21?,26-,27-,28-,29-,30+,31+,32+,33+,36+,37+/m1/s1
InChIKeyBELUYYKYLWREIF-GLGXHREXSA-O
XLogP-1.90
TPSA318.09 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.69
LogP ≤ 5-1.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium with MolForge

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Related Compounds

[7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium
CID 163163501
(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
[7-[6-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]methyl]-2,3-dihydrochromen-4-ylidene]oxidanium
CID 163147032
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162829940
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 5319853
(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 51521813
CID 163147532
CID 163147532
(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2,3-dihydrochromen-4-one
CID 163033630
(2S)-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 91884749
(2R)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163088179
(2S)-2-(3,4-dihydroxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162901595
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 163064511

Frequently Asked Questions

What is the IUPAC name of [7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium?
The IUPAC name of [7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium (CID 163128628) is [7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium.
What is the SMILES notation for [7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium?
The canonical SMILES for [7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium is [H]/[O+]=C1\CC(c2ccc(O)c(O)c2)Oc2cc(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)c(Cc3c[n-]c(CC)c3)c(O)c21.
What is the InChIKey of [7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium?
The InChIKey is BELUYYKYLWREIF-GLGXHREXSA-O. The full InChI is InChI=1S/C37H36NO18/c1-2-16-8-14(13-38-16)9-17-22(12-23-24(25(17)42)20(41)11-21(52-23)15-4-5-18(39)19(40)10-15)53-32-28(45)27(44)31(48)37(56-32)7-3-6-36(34(49)50)30(47)26(43)29(46)33(55-36)54-35(37)51/h4-5,8,10,12-13,21,26-33,39-40,43-48H,2,7,9,11H2,1H3,(H,41,42)(H,49,50)/q-1/p+1/t21?,26-,27-,28-,29-,30+,31+,32+,33+,36+,37+/m1/s1.
What are the key properties of [7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium?
[7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium has a molecular weight of 783.69 g/mol, XLogP of -1.90, 7 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1R,2'S,3'R,4S,4'S,5'S,8S,9S,10S,11R)-8-carboxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,6'-oxane]-2'-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium is sourced from PubChem (CID 163128628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).