ChemSpider 2D Image | 2-Methoxy-4-{(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl}phenyl (3alpha,5beta,7beta,8xi)-3,7-dihydroxycholan-24-oate | C38H55NO10

2-Methoxy-4-{(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl}phenyl (3α,5β,7β,8ξ)-3,7-dihydroxycholan-24-oate

  • Molecular FormulaC38H55NO10
  • Average mass685.844 Da
  • Monoisotopic mass685.382568 Da
  • ChemSpider ID60600683

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5β,7β,8ξ)-3,7-Dihydroxycholan-24-oate de 2-méthoxy-4-{(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propén-1-yl}phényle [French] [ACD/IUPAC Name]
2-Methoxy-4-{(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl}phenyl (3α,5β,7β,8ξ)-3,7-dihydroxycholan-24-oate [ACD/IUPAC Name]
2-Methoxy-4-{(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl}phenyl-(3α,5β,7β,8ξ)-3,7-dihydroxycholan-24-oat [German] [ACD/IUPAC Name]
401519-96-8 [RN]
Cholan-24-oic acid, 3,7-dihydroxy-, 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl]phenyl ester, (3α,5β,7β,8ξ)- [ACD/Index Name]
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
301828-26-2 [RN]
NCX 1000
No-ursodeoxycholic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 758.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.9±3.0 kJ/mol
Flash Point: 412.4±32.9 °C
Index of Refraction: 1.560
Molar Refractivity: 185.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 7.13
ACD/BCF (pH 5.5): 154422.20
ACD/KOC (pH 5.5): 180158.72
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 154422.20
ACD/KOC (pH 7.4): 180158.72
Polar Surface Area: 157 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 572.4±3.0 cm3

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