ChemFOnt: Showing chemical card for (2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid (CFc000149964)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:32:15 UTC

Chemfont ID

CFc000149964

Molecule Identification

Common Name

(2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid

Definition

(2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z,6E,8E,10E,12Z,14E)-2,6,11-Trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate	Generator

Chemical Formula

C₃₉H₄₀O₁₄

Average Molecular Weight

732.735

Monoisotopic Molecular Weight

732.241805968

IUPAC Name

(2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid

Traditional Name

(2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)C([H])=C([H])C(\[H])=C(\C)C(O)=O)/C(/[H])=C(\C)/C(/[H])=C(/[H])\C(\[H])=C(/C)OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O

InChI Identifier

InChI=1S/C39H40O14/c1-19(11-7-13-21(3)39(49)50)9-5-6-10-20(2)12-8-14-22(4)51-30(43)18-29-34(45)36(47)37(48)38(53-29)31-26(42)17-28-32(35(31)46)33(44)23-15-24(40)25(41)16-27(23)52-28/h5-17,29,34,36-38,40-42,45-48H,18H2,1-4H3,(H,49,50)/b6-5+,11-7+,12-8-,19-9+,20-10+,21-13-,22-14+

InChI Key

OOPJXUBNHGXEHG-DHTZXLIPSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.68	ALOGPS
logP	4.24	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.94	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	240.74 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	198.78 m³·mol⁻¹	ChemAxon
Polarizability	77.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0169556

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid (CFc000149964)

MOL for CFc000149964 ((2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid)

3D MOL for CFc000149964 ((2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid)

3D SDF for CFc000149964 ((2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid)

3D-SDF for CFc000149964 ((2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid)

PDB for CFc000149964 ((2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid)

3D PDB for CFc000149964 ((2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid)

SMILES for CFc000149964 ((2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid)

INCHI for CFc000149964 ((2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid)

Structure for CFc000149964 ((2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid)

3D Structure for CFc000149964 ((2Z,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid)