ChemSpider 2D Image | (2Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methyl-2-buten-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0~2,11~.0~2,15~.0~4,9~]octadeca-4,6,8,11-
tetraen-15-yl]-2-methyl-2-butenoic acid | C38H46O8

(2Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methyl-2-buten-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11- tetraen-15-yl]-2-methyl-2-butenoic acid

  • Molecular FormulaC38H46O8
  • Average mass630.767 Da
  • Monoisotopic mass630.319275 Da
  • ChemSpider ID8969378
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methyl-2-buten-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11- tetraen-15-yl]-2-methyl-2-butenoic acid [ACD/IUPAC Name]
(2Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methyl-2-buten-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11- tetraen-15-yl]-2-methyl-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[(1R,3aS,5S,12aS)-9-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3a,4,5,7-tetrahydro-8,10-dihydroxy-3,3-dimethyl-11-(3-methyl-2-buten-1-yl)-7,13-dioxo-1,5-methano-1H,3H-furo[3,4-d]xanthen- 1-yl]-2-methyl-, (2Z)- [ACD/Index Name]
Acide (2Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-6,8-dihydroxy-17,17-diméthyl-5-(3-méthyl-2-butén-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadéca-4,6 
,8,11-tétraén-15-yl]-2-méthyl-2-buténoïque [French] [ACD/IUPAC Name]
(2Z)?-4-?[(1R,?3aS,?5S,?12aS)?-?9-?[(2E)?-?3,?7-?dimethyl-?2,?6-?octadien-?1-?yl]?-?3a,?4,?5,?7-?tetrahydro-?8,?10-?dihydroxy-?3,?3-?dimethyl-?11-?(3-?methyl-?2-?buten-?1-?yl)?-?7,?13-?dioxo-?1,?5-?methano-?1H,?3H-?furo[3,?4-?d]?xanthen-?1-?yl]?-?2-?methyl-?2-?Butenoic acid
173932-75-7 [RN]
Gambogenic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 818.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.7±3.0 kJ/mol
Flash Point: 253.0±27.8 °C
Index of Refraction: 1.619
Molar Refractivity: 173.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 9.42
ACD/LogD (pH 5.5): 7.23
ACD/BCF (pH 5.5): 106420.95
ACD/KOC (pH 5.5): 72525.43
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 538.68
ACD/KOC (pH 7.4): 367.11
Polar Surface Area: 130 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 494.6±5.0 cm3

Click to predict properties on the Chemicalize site






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