(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one

C21H18O9 — CID 11269948

IUPAC(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3
InChIInChI=1S/C21H18O9/c22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-27H,7H2/t14-,17-,19+,20+,21+/m1/s1
InChIKeyDZQBNDGXEFWXEK-ODJUOBDQSA-N
MW414.37 g/mol
LogP0.79
Rot. Bonds2

About (11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one

(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one (PubChem CID 11269948) has the molecular formula C21H18O9 and a molecular weight of 414.37 g/mol. Its IUPAC name is (11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one.

Molecular Properties

Compound Name(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
PubChem CID11269948
Molecular FormulaC21H18O9
Molecular Weight414.37 g/mol
Exact Mass414.10
IUPAC Name(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3
InChIInChI=1S/C21H18O9/c22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-27H,7H2/t14-,17-,19+,20+,21+/m1/s1
InChIKeyDZQBNDGXEFWXEK-ODJUOBDQSA-N
XLogP0.79
TPSA149.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one with MolForge

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Related Compounds

9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
CID 77410199
(11S,13R,14S,15S,16S)-5-(3,4-dihydroxyphenyl)-9,14,15-trihydroxy-13-(hydroxymethyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one;(11S,13R,14S,15S,16S)-5-(3,5-dihydroxyphenyl)-9,14,15-trihydroxy-13-(hydroxymethyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one;(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one;(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
CID 157181424
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 172885210
5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;dihydrate
CID 71586942
6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 154831638
6-[(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]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162942272
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one
CID 162873362
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one
CID 10603568
7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-5-olate
CID 25202038
5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 100903569
5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162911673
8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162864114

Frequently Asked Questions

What is the IUPAC name of (11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one?
The IUPAC name of (11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one (CID 11269948) is (11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one.
What is the SMILES notation for (11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one?
The canonical SMILES for (11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one is O=c1cc(-c2ccc(O)cc2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3.
What is the InChIKey of (11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one?
The InChIKey is DZQBNDGXEFWXEK-ODJUOBDQSA-N. The full InChI is InChI=1S/C21H18O9/c22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-27H,7H2/t14-,17-,19+,20+,21+/m1/s1.
What are the key properties of (11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one?
(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one has a molecular weight of 414.37 g/mol, XLogP of 0.79, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one is sourced from PubChem (CID 11269948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).