ChemSpider 2D Image | (3alpha,4alpha,5alpha,8alpha,9beta,13alpha,14beta,16alpha,17Z)-16-Acetoxy-3-hydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid | C31H48O5

(3α,4α,5α,8α,9β,13α,14β,16α,17Z)-16-Acetoxy-3-hydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid

  • Molecular FormulaC31H48O5
  • Average mass500.710 Da
  • Monoisotopic mass500.350189 Da
  • ChemSpider ID57546505

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,4α,5α,8α,9β,13α,14β,16α,17Z)-16-Acetoxy-3-hydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid [ACD/IUPAC Name]
(3α,4α,5α,8α,9β,13α,14β,16α,17Z)-16-Acetoxy-3-hydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-säure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 2-[(3α,4α,5α,8α,9β,13α,14β,16α,17Z)-16-(acetyloxy)-3-hydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methyl-, (2Z)- [ACD/Index Name]
Acide (3α,4α,5α,8α,9β,13α,14β,16α,17Z)-16-acétoxy-3-hydroxy-4,8,14-triméthyl-18-norcholesta-17,24-dién-21-oïque [French] [ACD/IUPAC Name]
(2Z)-2-[(3R,4S,5S,8S,9S,10S,13R,14S,16R)-16-Acetyloxy-3-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
(3α,4α,5α,8α,9β,13α,14β,16α,17Z)-16-(Acetyloxy)-3-hydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid
1013937-16-0 [RN]
11-Deoxy Fusidic Acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 604.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.1±6.0 kJ/mol
Flash Point: 186.7±25.0 °C
Index of Refraction: 1.548
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 8.41
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 11584.70
ACD/KOC (pH 5.5): 11180.54
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 204.40
ACD/KOC (pH 7.4): 197.27
Polar Surface Area: 84 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 445.6±5.0 cm3

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