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2752-65-0 molecular structure
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4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

ChemBase ID: 127524
Molecular Formular: C38H44O8
Molecular Mass: 628.75116
Monoisotopic Mass: 628.30361837
SMILES and InChIs

SMILES:
O=C1C2=C[C@H]3C(=O)[C@@]4(OC([C@@H]([C@]24Oc2c1c(O)c1C=C[C@@](Oc1c2CC=C(C)C)(C)CCC=C(C)C)C3)(C)C)C/C=C(/C(=O)O)\C
Canonical SMILES:
CC(=CCc1c2O[C@]34[C@@]5(C/C=C(/C(=O)O)\C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C
InChI:
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/t23-,27?,36-,37+,38-/m1/s1
InChIKey:
GEZHEQNLKAOMCA-QSNZZALHSA-N

Cite this record

CBID:127524 http://www.chembase.cn/molecule-127524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
IUPAC Traditional name
4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Synonyms
β-Guttiferin
Gambogic acid
CAS Number
2752-65-0
PubChem SID
162221843
PubChem CID
70697925
5281632
CHEMBL
555017
Chemspider ID
8027898
Wikipedia Title
Gambogic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7568264  H Acceptors
H Donor LogD (pH = 5.5) 6.039832 
LogD (pH = 7.4) 4.5002728  Log P 7.783757 
Molar Refractivity 179.1616 cm3 Polarizability 67.7759 Å3
Polar Surface Area 119.36 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Amorphous orange solid expand Show data source
Density
1.29 g/cm3 expand Show data source

DETAILS

DETAILS

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REFERENCES

REFERENCES

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PATENTS

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