ChemSpider 2D Image | (1S,3R,4aR,7S,8S,8aS)-8-(3-Hydroxypropanoyl)-3,7,8-trimethyl-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 | C28H44O7

(1S,3R,4aR,7S,8S,8aS)-8-(3-Hydroxypropanoyl)-3,7,8-trimethyl-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 FormulaC28H44O7
  • Average mass492.645 Da
  • Monoisotopic mass492.308716 Da
  • ChemSpider ID58133245

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,3R,4aR,7S,8S,8aS)-8-(3-Hydroxypropanoyl)-3,7,8-trimethyl-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-(3-Hydroxypropanoyl)-3,7,8-trimethyl-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-(3-hydroxypropanoyl)-3,7,8-triméthyl-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)-1,2,3,4,4a,7,8,8a-octahydro-8-(3-hydroxy-1-oxopropyl)-3,7,8-trimethyl-1-naphthalenyl ester, (2S,3R,4E,6E,8S,9R)- [ACD/Index Name]
Calbistrin F

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

Density: 1.2±0.1 g/cm3
Boiling Point: 655.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.5±6.0 kJ/mol
Flash Point: 208.5±25.0 °C
Index of Refraction: 1.550
Molar Refractivity: 135.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.85
ACD/KOC (pH 5.5): 1076.63
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.84
ACD/KOC (pH 7.4): 1076.63
Polar Surface Area: 124 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 424.0±5.0 cm3

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