ChemSpider 2D Image | 2-({[(3beta,12beta,24R)-3,25-Dihydroxy-20,24-epoxydammaran-12-yl]oxy}carbonyl)benzoic acid | C38H56O7

2-({[(3β,12β,24R)-3,25-Dihydroxy-20,24-epoxydammaran-12-yl]oxy}carbonyl)benzoic acid

  • Molecular FormulaC38H56O7
  • Average mass624.847 Da
  • Monoisotopic mass624.402588 Da
  • ChemSpider ID30836277

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

1,2-Benzenedicarboxylic acid, mono[(3β,12β,24R)-20,24-epoxy-3,25-dihydroxydammaran-12-yl] ester [ACD/Index Name]
1423042-85-6 [RN]
2-({[(3β,12β,24R)-3,25-Dihydroxy-20,24-epoxydammaran-12-yl]oxy}carbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-({[(3β,12β,24R)-3,25-Dihydroxy-20,24-epoxydammaran-12-yl]oxy}carbonyl)benzoic acid [ACD/IUPAC Name]
Acide 2-({[(3β,12β,24R)-3,25-dihydroxy-20,24-époxydammaran-12-yl]oxy}carbonyl)benzoïque [French] [ACD/IUPAC Name]
Dammarane-3,12,25-triol, 20,24-epoxy-, 12-(hydrogen 1,2-benzenedicarboxylate), (3β,12β,20S,24R)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 705.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 210.6±26.4 °C
Index of Refraction: 1.580
Molar Refractivity: 172.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.88
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 2356.75
ACD/KOC (pH 5.5): 2270.66
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 241.51
ACD/KOC (pH 7.4): 232.69
Polar Surface Area: 113 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 519.3±5.0 cm3

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