ChemSpider 2D Image | (3beta,5xi,9xi,18xi)-3-[(7-Carboxyheptanoyl)oxy]olean-12-en-28-oic acid | C38H60O6

(3β,5ξ,9ξ,18ξ)-3-[(7-Carboxyheptanoyl)oxy]olean-12-en-28-oic acid

  • Molecular FormulaC38H60O6
  • Average mass612.879 Da
  • Monoisotopic mass612.438965 Da
  • ChemSpider ID423310

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(3β,5ξ,9ξ,18ξ)-3-[(7-Carboxyheptanoyl)oxy]olean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,18ξ)-3-[(7-Carboxyheptanoyl)oxy]olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ,18ξ)-3-[(7-carboxyheptanoyl)oxy]oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Octanedioic acid, mono[(3β,5ξ,9ξ,18ξ)-28-hydroxy-28-oxoolean-12-en-3-yl] ester [ACD/Index Name]
3-O-Suberoyloleanolic acid
Octanedioic acid mono-((3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-picen-3-yl) ester

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

AIDS098113 [DBID]
AIDS-098113 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 685.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 109.5±6.0 kJ/mol
Flash Point: 201.6±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 172.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 11.04
ACD/LogD (pH 5.5): 8.66
ACD/BCF (pH 5.5): 868904.38
ACD/KOC (pH 5.5): 199669.64
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 1048.18
ACD/KOC (pH 7.4): 240.87
Polar Surface Area: 101 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 542.9±5.0 cm3

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