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

(3α,4α,5α,8α,9ξ,11α,13α,14β,16β,17E)-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 ID2272544

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2E)-2-[(3α,4α,5α,8α,9ξ,11α,13α,14β,16β,17E)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid
(3α,4α,5α,8α,9ξ,11α,13α,14β,16β,17E)-16-Acetoxy-3,11-dihydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid [ACD/IUPAC Name]
(3α,4α,5α,8α,9ξ,11α,13α,14β,16β,17E)-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,9ξ,11α,13α,14β,16β,17E)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methyl-, (2E)- [ACD/Index Name]
Acide (3α,4α,5α,8α,9ξ,11α,13α,14β,16β,17E)-16-acétoxy-3,11-dihydroxy-4,8,14-triméthyl-18-norcholesta-17,24-dién-21-oïque [French] [ACD/IUPAC Name]
2-(16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyl-hexadecahydro-cyclopenta[a]phenanthren-17-ylidene)-6-methyl-hept-5-enoic acid (Fusidic acid)
2-[7,10-dihydroxy-3a,3b,6,9a-tetramethyl-2-methylcarbonyloxy-(2S,3aS,3bS,5aS,6S,7R,9aS,10R,11aR)-perhydrocyclopenta[a]phenanthren-1-yliden]-6-methyl-5-heptenoic acid
fusidic acid [INN] [Wiki]
Pharmakon1600-01500311

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

AIDS115927 [DBID]
AIDS-115927 [DBID]
SDCCGMLS-0066566.P001 [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: 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): 4.50
ACD/BCF (pH 5.5): 688.79
ACD/KOC (pH 5.5): 1441.59
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 12.45
ACD/KOC (pH 7.4): 26.05
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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