Found 30 results

Search term: MF = 'C_{28}H_{44}O_{9}'
ChemSpider 2D Image | (1S,3R,4aR,7S,8S,8aS)-8-Glyceroyl-3-(hydroxymethyl)-7,8-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl (2S,3R,4E,6E,8S,9R)-3,8,9-trihydroxy-2,4-dimethyl-4,6-decadienoate | C28H44O9

(1S,3R,4aR,7S,8S,8aS)-8-Glyceroyl-3-(hydroxymethyl)-7,8-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl (2S,3R,4E,6E,8S,9R)-3,8,9-trihydroxy-2,4-dimethyl-4,6-decadienoate

  • Molecular FormulaC28H44O9
  • Average mass524.644 Da
  • Monoisotopic mass524.298523 Da
  • ChemSpider ID58132617

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1S,3R,4aR,7S,8S,8aS)-8-Glyceroyl-3-(hydroxymethyl)-7,8-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl (2S,3R,4E,6E,8S,9R)-3,8,9-trihydroxy-2,4-dimethyl-4,6-decadienoate [ACD/IUPAC Name]
(1S,3R,4aR,7S,8S,8aS)-8-Glyceroyl-3-(hydroxymethyl)-7,8-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl-(2S,3R,4E,6E,8S,9R)-3,8,9-trihydroxy-2,4-dimethyl-4,6-decadienoat [German] [ACD/IUPAC Name]
(2S,3R,4E,6E,8S,9R)-3,8,9-Trihydroxy-2,4-diméthyl-4,6-décadiénoate de (1S,3R,4aR,7S,8S,8aS)-8-glyceroyl-3-(hydroxyméthyl)-7,8-diméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényle [French] [ACD/IUPAC Name]
4,6-Decadienoic acid, 3,8,9-trihydroxy-2,4-dimethyl-, (1S,3R,4aR,7S,8S,8aS)-8-(2,3-dihydroxy-1-oxopropyl)-1,2,3,4,4a,7,8,8a-octahydro-3-(hydroxymethyl)-7,8-dimethyl-1-naphthalenyl ester, (2S,3R,4E,6E, 8S,9R)- [ACD/Index Name]
Calbistrin H

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

Density: 1.3±0.1 g/cm3
Boiling Point: 727.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.3±6.0 kJ/mol
Flash Point: 233.5±26.4 °C
Index of Refraction: 1.573
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.26
ACD/KOC (pH 5.5): 114.28
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.26
ACD/KOC (pH 7.4): 114.28
Polar Surface Area: 165 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 419.1±5.0 cm3

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