ChemSpider 2D Image | (-)-Gambogic acid | C38H44O8

(-)-Gambogic acid

  • Molecular FormulaC38H44O8
  • Average mass628.751 Da
  • Monoisotopic mass628.303589 Da
  • ChemSpider ID8027898
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


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(-)-Gambogic acid
(2Z)-4-[(1S,2S,8R,17S,19R)-12-Hydroxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-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-methyl-2-butenoic acid [ACD/IUPAC Name]
(2Z)-4-[(1S,2S,8R,17S,19R)-12-Hydroxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-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-methyl-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-4-[(1R,3aS,5S,11R,14aS)-3a,4,5,7-tetrahydro-8-hydroxy-3,3,11-trimethyl-13-(3-methyl-2-buten-1-yl)-11-(4-methyl-3-penten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyra no[3,2-b]xanthen-1-yl]-, (2Z)- [ACD/Index Name]
Acide (2Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-triméthyl-5-(3-méthyl-2-butén-1-yl)-8-(4-méthyl-3-pentén-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-pentaén-19-yl]-2-méthyl-2-buténoïque [French] [ACD/IUPAC Name]
Gambogic acid [Wiki]
(Z)-4-((1S,3aR,5S,11R,14aS)-8-hydroxy-2,2,11-trimethyl-13-(3-methylbut-2-en-1-yl)-11-(4-methylpent-3-en-1-yl)-4,7-dioxo-2,3a,4,5,7,11-hexahydro-1H-1,5-methanofuro[3,2-g]pyrano[3,2-b]xanthen-3a-yl)-2-m
2-methyl-4-[(1R,3aS,5S,11R,14aS)-3a,4,5,7-tetrahydro-8-hydroxy-3,3,11-trimethyl-13-(3-methyl-2-buten-1-yl)-11-(4-methyl-3-penten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2Z-butenoic acid
ethylbut-2-enoic acid
Gambogic acidD
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 808.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.3±3.0 kJ/mol
Flash Point: 251.4±27.8 °C
Index of Refraction: 1.627
Molar Refractivity: 172.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 10.30
ACD/LogD (pH 5.5): 7.60
ACD/BCF (pH 5.5): 203843.16
ACD/KOC (pH 5.5): 114729.91
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 709.09
ACD/KOC (pH 7.4): 399.10
Polar Surface Area: 119 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 485.0±5.0 cm3

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