ChemSpider 2D Image | COAGULIN H | C28H40O9

COAGULIN H

  • Molecular FormulaC28H40O9
  • Average mass520.612 Da
  • Monoisotopic mass520.267212 Da
  • ChemSpider ID8729376

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(5α,6β,15α,17α,22R)-5,6,14,15,17,20-Hexahydroxy-22,26-epoxyergosta-2,24-dien-1,26-dion [German] [ACD/IUPAC Name]
(5α,6β,15α,17α,22R)-5,6,14,15,17,20-Hexahydroxy-22,26-epoxyergosta-2,24-diene-1,26-dione [ACD/IUPAC Name]
(5α,6β,15α,17α,22R)-5,6,14,15,17,20-Hexahydroxy-22,26-époxyergosta-2,24-diène-1,26-dione [French] [ACD/IUPAC Name]
216163-59-6 [RN]
COAGULIN H
Ergosta-2,24-diene-1,26-dione, 22,26-epoxy-5,6,14,15,17,20-hexahydroxy-, (5α,6β,15α,17α,22R)- [ACD/Index Name]
(6R)-6-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-5,6-dihydropyran-2-one(6R)-6-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-1-keto-10,13-dimethyl-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-5,6-dihydropyran-2-one

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

2XL927E74R [DBID]
UNII:2XL927E74R [DBID]
UNII-2XL927E74R [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 720.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.2±6.0 kJ/mol
Flash Point: 236.0±26.4 °C
Index of Refraction: 1.643
Molar Refractivity: 131.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.94
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.94
Polar Surface Area: 165 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 75.9±3.0 dyne/cm
Molar Volume: 363.4±3.0 cm3

Click to predict properties on the Chemicalize site


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