ChemSpider 2D Image | (3alpha,4alpha,5alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta)-16-Acetoxy-3,11-dihydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid | C31H48O6

(3α,4α,5α,8α,9β,11α,13α,14β,16β)-16-Acetoxy-3,11-dihydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid

  • Molecular FormulaC31H48O6
  • Average mass516.709 Da
  • Monoisotopic mass516.345093 Da
  • ChemSpider ID214177
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3α,4α,5α,8α,9β,11α,13α,14β,16β)-16-Acetoxy-3,11-dihydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid [ACD/IUPAC Name]
(3α,4α,5α,8α,9β,11α,13α,14β,16β)-16-Acetoxy-3,11-dihydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-säure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 2-[(3α,4α,5α,8α,9β,11α,13α,14β,16β)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methyl- [ACD/Index Name]
Acide (3α,4α,5α,8α,9β,11α,13α,14β,16β)-16-acétoxy-3,11-dihydroxy-4,8,14-triméthyl-18-norcholesta-17,24-dién-21-oïque [French] [ACD/IUPAC Name]

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

Prestwick0_000390 [DBID]
Prestwick1_000390 [DBID]
SPBio_002500 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 635.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.6±6.0 kJ/mol
Flash Point: 197.7±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 143.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 1584.38
ACD/KOC (pH 5.5): 3315.98
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 25.12
ACD/KOC (pH 7.4): 52.58
Polar Surface Area: 104 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 443.4±5.0 cm3

Click to predict properties on the Chemicalize site






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