ChemSpider 2D Image | coagulanolide | C28H38O7

coagulanolide

  • Molecular FormulaC28H38O7
  • Average mass486.597 Da
  • Monoisotopic mass486.261749 Da
  • ChemSpider ID23332407

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(15α,17α,22R)-14,15,17,20-Tetrahydroxy-22,26-epoxyergosta-2,5,24-trien-1,26-dion [German] [ACD/IUPAC Name]
(15α,17α,22R)-14,15,17,20-Tetrahydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dione [ACD/IUPAC Name]
(15α,17α,22R)-14,15,17,20-Tétrahydroxy-22,26-époxyergosta-2,5,24-triène-1,26-dione [French] [ACD/IUPAC Name]
929622-96-8 [RN]
coagulanolide
Ergosta-2,5,24-triene-1,26-dione, 22,26-epoxy-14,15,17,20-tetrahydroxy-, (15α,17α,22R)- [ACD/Index Name]
(17S,20S,22R)-14α,15α,17β,20β-tetrahydroxy-1-oxowitha-2,5,24-trienolide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL520391/

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

4856Z555HI [DBID]
UNII:4856Z555HI [DBID]
UNII-4856Z555HI [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 684.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±6.0 kJ/mol
Flash Point: 225.8±25.0 °C
Index of Refraction: 1.620
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.30
ACD/KOC (pH 5.5): 380.88
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.30
ACD/KOC (pH 7.4): 380.88
Polar Surface Area: 124 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 365.9±5.0 cm3

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