ChemSpider 2D Image | (3beta)-3-[(3-Carboxypropanoyl)oxy]urs-12-en-28-oic acid | C34H52O6

(3β)-3-[(3-Carboxypropanoyl)oxy]urs-12-en-28-oic acid

  • Molecular FormulaC34H52O6
  • Average mass556.773 Da
  • Monoisotopic mass556.376404 Da
  • ChemSpider ID413351

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β)-3-[(3-Carboxypropanoyl)oxy]urs-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-[(3-Carboxypropanoyl)oxy]urs-12-en-28-säure [German] [ACD/IUPAC Name]
54717-85-0 [RN]
Acide (3β)-3-[(3-carboxypropanoyl)oxy]urs-12-én-28-oïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3β)-28-hydroxy-28-oxours-12-en-3-yl] ester [ACD/Index Name]
3-O-succinyl-ursolic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL508934/
Succinic acid mono-((3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-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
Urs-12-en-28-oic acid,3-(3-carboxy-1-oxopropoxy)-,(3b)- (9CI)

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

AIDS070317 [DBID]
AIDS-070317 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 200.4±25.0 °C
Index of Refraction: 1.555
Molar Refractivity: 154.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.52
ACD/LogD (pH 5.5): 6.99
ACD/BCF (pH 5.5): 39497.02
ACD/KOC (pH 5.5): 18111.41
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 82.97
ACD/KOC (pH 7.4): 38.05
Polar Surface Area: 101 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 479.5±5.0 cm3

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