ChemSpider 2D Image | 3,7-diketo-cephalosporin P1 | C31H44O7

3,7-diketo-cephalosporin P1

  • Molecular FormulaC31H44O7
  • Average mass528.677 Da
  • Monoisotopic mass528.308716 Da
  • ChemSpider ID68016393

  • 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

(4α,5α,6β,8α,9β,13α,14β,16β,17Z)-16-Acetoxy-6-hydroxy-4,8,14-trimethyl-3,7-dioxo-18-norcholesta-17,24-dien-21-oic acid [ACD/IUPAC Name]
(4α,5α,6β,8α,9β,13α,14β,16β,17Z)-16-Acetoxy-6-hydroxy-4,8,14-trimethyl-3,7-dioxo-18-norcholesta-17,24-dien-21-säure [German] [ACD/IUPAC Name]
3,7-diketo-cephalosporin P1
5-Heptenoic acid, 2-[(4α,5α,6β,8α,9β,13α,14β,16β,17Z)-16-(acetyloxy)-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxogonan-17-ylidene]-6-methyl-, (2Z)- [ACD/Index Name]
Acide (4α,5α,6β,8α,9β,13α,14β,16β,17Z)-16-acétoxy-6-hydroxy-4,8,14-triméthyl-3,7-dioxo-18-norcholesta-17,24-dién-21-oïque [French] [ACD/IUPAC 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: 664.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.9±6.0 kJ/mol
Flash Point: 209.3±25.0 °C
Index of Refraction: 1.559
Molar Refractivity: 141.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 59.53
ACD/KOC (pH 5.5): 248.35
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 4.51
Polar Surface Area: 118 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 439.1±5.0 cm3

Click to predict properties on the Chemicalize site


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