ChemSpider 2D Image | (3beta)-3-({[(1S,2R)-2-Carboxycyclohexyl]carbonyl}oxy)-11-oxoolean-12-en-30-oic acid | C38H56O7

(3β)-3-({[(1S,2R)-2-Carboxycyclohexyl]carbonyl}oxy)-11-oxoolean-12-en-30-oic acid

  • Molecular FormulaC38H56O7
  • Average mass624.847 Da
  • Monoisotopic mass624.402588 Da
  • ChemSpider ID28527886

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β)-3-({[(1S,2R)-2-Carboxycyclohexyl]carbonyl}oxy)-11-oxoolean-12-en-30-oic acid [ACD/IUPAC Name]
(3β)-3-({[(1S,2R)-2-Carboxycyclohexyl]carbonyl}oxy)-11-oxoolean-12-en-30-säure [German] [ACD/IUPAC Name]
1,2-Cyclohexanedicarboxylic acid, mono[(3β)-30-hydroxy-11,30-dioxoolean-12-en-3-yl] ester, (1S,2R)- [ACD/Index Name]
Acide (3β)-3-({[(1S,2R)-2-carboxycyclohexyl]carbonyl}oxy)-11-oxooléan-12-én-30-oïque [French] [ACD/IUPAC Name]
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxy-13-keto-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2R)-2-carboxycyclohexyl]carbonyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[[(1R,2R)-2-carboxycyclohexyl]-oxomethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
950665-60-8 [RN]
Cicloxolone [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 720.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 114.7±6.0 kJ/mol
Flash Point: 216.4±26.4 °C
Index of Refraction: 1.567
Molar Refractivity: 170.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 8531.22
ACD/KOC (pH 5.5): 6199.95
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 16.60
ACD/KOC (pH 7.4): 12.06
Polar Surface Area: 118 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 522.0±5.0 cm3

Click to predict properties on the Chemicalize site


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