(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

C84H72O38 — CID 157181424

IUPAC(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
SMILESO=c1cc(-c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3.O=c1cc(-c2ccc(O)c(O)c2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3.O=c1cc(-c2ccc(O)cc2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3.O=c1cc(-c2cccc(O)c2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3
InChIInChI=1S/2C21H18O10.2C21H18O9/c22-6-14-17(26)19(28)21-20(31-14)16-13(30-21)5-12-15(18(16)27)10(25)4-11(29-12)7-1-8(23)3-9(24)2-7;22-6-14-17(26)19(28)21-20(31-14)16-13(30-21)5-12-15(18(16)27)10(25)4-11(29-12)7-1-2-8(23)9(24)3-7;22-7-14-17(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;22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-2-1-3-9(23)4-8/h2*1-5,14,17,19-24,26-28H,6H2;2*1-6,14,17,19-23,25-27H,7H2/t4*14-,17-,19+,20+,21+/m1111/s1
InChIKeyAOPNVUIQBGJSDN-RDDKIDLWSA-N
MW1689.46 g/mol
LogP2.56
Rot. Bonds8

About (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

(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 (PubChem CID 157181424) has the molecular formula C84H72O38 and a molecular weight of 1689.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157181424
Molecular FormulaC84H72O38
Molecular Weight1689.46 g/mol
Exact Mass1688.37
IUPAC Name(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
SMILESO=c1cc(-c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3.O=c1cc(-c2ccc(O)c(O)c2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3.O=c1cc(-c2ccc(O)cc2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3.O=c1cc(-c2cccc(O)c2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3
InChIInChI=1S/2C21H18O10.2C21H18O9/c22-6-14-17(26)19(28)21-20(31-14)16-13(30-21)5-12-15(18(16)27)10(25)4-11(29-12)7-1-8(23)3-9(24)2-7;22-6-14-17(26)19(28)21-20(31-14)16-13(30-21)5-12-15(18(16)27)10(25)4-11(29-12)7-1-2-8(23)9(24)3-7;22-7-14-17(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;22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-2-1-3-9(23)4-8/h2*1-5,14,17,19-24,26-28H,6H2;2*1-6,14,17,19-23,25-27H,7H2/t4*14-,17-,19+,20+,21+/m1111/s1
InChIKeyAOPNVUIQBGJSDN-RDDKIDLWSA-N
XLogP2.56
TPSA639.74 Ų
H-Bond Donors22
H-Bond Acceptors38
Rotatable Bonds8
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001689.46
LogP ≤ 52.56
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze (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 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)-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
5,7-dihydroxy-2-(3-hydroxyphenyl)-8-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one;5,7-dihydroxy-8-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 159462750
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 172885210
6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 74977563
6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 163104503
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163014046
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
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162834053
6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 157009872
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 124878557
[(2S,3R,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163047975

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1cc(-c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3.O=c1cc(-c2ccc(O)c(O)c2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3.O=c1cc(-c2ccc(O)cc2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3.O=c1cc(-c2cccc(O)c2)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)-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?
The InChIKey is AOPNVUIQBGJSDN-RDDKIDLWSA-N. The full InChI is InChI=1S/2C21H18O10.2C21H18O9/c22-6-14-17(26)19(28)21-20(31-14)16-13(30-21)5-12-15(18(16)27)10(25)4-11(29-12)7-1-8(23)3-9(24)2-7;22-6-14-17(26)19(28)21-20(31-14)16-13(30-21)5-12-15(18(16)27)10(25)4-11(29-12)7-1-2-8(23)9(24)3-7;22-7-14-17(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;22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-2-1-3-9(23)4-8/h2*1-5,14,17,19-24,26-28H,6H2;2*1-6,14,17,19-23,25-27H,7H2/t4*14-,17-,19+,20+,21+/m1111/s1.
What are the key properties of (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?
(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 has a molecular weight of 1689.46 g/mol, XLogP of 2.56, 8 rotatable bonds, 22 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157181424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).