ChemSpider 2D Image | (5alpha,6beta,12alpha,17alpha,22R,23S)-5-Chloro-6,12,17,22-tetrahydroxy-23,26-epoxy-12,23-cycloergosta-2,24-diene-1,26-dione | C28H37ClO7

(5α,6β,12α,17α,22R,23S)-5-Chloro-6,12,17,22-tetrahydroxy-23,26-epoxy-12,23-cycloergosta-2,24-diene-1,26-dione

  • Molecular FormulaC28H37ClO7
  • Average mass521.042 Da
  • Monoisotopic mass520.222778 Da
  • ChemSpider ID9905754

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(5α,6β,12α,17α,22R,23S)-5-Chlor-6,12,17,22-tetrahydroxy-23,26-epoxy-12,23-cycloergosta-2,24-dien-1,26-dion [German] [ACD/IUPAC Name]
(5α,6β,12α,17α,22R,23S)-5-Chloro-6,12,17,22-tetrahydroxy-23,26-epoxy-12,23-cycloergosta-2,24-diene-1,26-dione [ACD/IUPAC Name]
(5α,6β,12α,17α,22R,23S)-5-Chloro-6,12,17,22-tétrahydroxy-23,26-époxy-12,23-cycloergosta-2,24-diène-1,26-dione [French] [ACD/IUPAC Name]
12,23-Cycloergosta-2,24-diene-1,26-dione, 5-chloro-23,26-epoxy-6,12,17,22-tetrahydroxy-, (5α,6β,12α,17α,22R,23S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462855/
jaborosalactone 10

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

Density: 1.4±0.1 g/cm3
Boiling Point: 735.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.5±6.0 kJ/mol
Flash Point: 398.4±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 131.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.42
ACD/KOC (pH 5.5): 159.99
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.42
ACD/KOC (pH 7.4): 159.99
Polar Surface Area: 124 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 366.8±5.0 cm3

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