ChemSpider 2D Image | (3alpha,4alpha,8alpha,9beta,11alpha,13xi,14beta,16beta,17Z)-16-Acetoxy-24-(3-cyanophenyl)-3,11-dihydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid | C38H51NO6

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

  • Molecular FormulaC38H51NO6
  • Average mass617.815 Da
  • Monoisotopic mass617.371643 Da
  • ChemSpider ID9597068

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(3α,4α,8α,9β,11α,13ξ,14β,16β,17Z)-16-Acetoxy-24-(3-cyanophenyl)-3,11-dihydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid [ACD/IUPAC Name]
(3α,4α,8α,9β,11α,13ξ,14β,16β,17Z)-16-Acetoxy-24-(3-cyanphenyl)-3,11-dihydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-säure [German] [ACD/IUPAC Name]
Acide (3α,4α,8α,9β,11α,13ξ,14β,16β,17Z)-16-acétoxy-24-(3-cyanophényl)-3,11-dihydroxy-4,8,14-triméthyl-18-norcholesta-17,24-dién-21-oïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, α-[(3α,4α,8α,9β,11α,13ξ,14β,16β,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-3-cyano-δ-(1-methylethylidene)-, (alp haZ)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 750.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 407.7±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 172.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 4146.31
ACD/KOC (pH 5.5): 5210.16
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 74.92
ACD/KOC (pH 7.4): 94.15
Polar Surface Area: 128 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 510.4±5.0 cm3

Click to predict properties on the Chemicalize site


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