ChemSpider 2D Image | sergeolide | C25H28O11

sergeolide

  • Molecular FormulaC25H28O11
  • Average mass504.483 Da
  • Monoisotopic mass504.163147 Da
  • ChemSpider ID118180

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2R,3R,4S,5S,8R,9S,10R,13R,15S,16S)-10-Acétoxy-3,4-dihydroxy-1,16-diméthyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-diène-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-3,12c-(Epoxymethano)furo[2',3':6,7]phenanthro[10,1-bc]pyran-3(5H)-carboxylic acid, 4-(acetyloxy)-1,3a,4,6a,7,7a,8,10,12a,12b-decahydro-1,2-dihydroxy-8,12a-dimethyl-5,10-dioxo-, methyl ester, (1R,2S ,3S,3aS,4R,6aR,7aS,8S,12aS,12bR,12cR)- [ACD/Index Name]
82290-17-3 [RN]
Methyl (1S,2R,3R,4S,5S,8R,9S,10R,13R,15S,16S)-10-acetoxy-3,4-dihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-diene-5-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2R,3R,4S,5S,8R,9S,10R,13R,15S,16S)-10-acetoxy-3,4-dihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-dien-5-carboxylat [German] [ACD/IUPAC Name]
sergeolide
3,13-Ethano-1H,10H-furo(3,4-c)furo(2',3':6,7)naphtho(2,3-b)pyran-3(3ah)-carboxylic acid, 4-(acetyloxy)-4,5,6a,7,7a,8,12a,13-octahydro-14,15-dihydroxy-8,12a-dimethyl-5,10-dioxo-, methyl ester, (3S-(3-α,3a-α,4-α,6a-α,7a-β,8-β,12a-α,13-α,13aS*,14S*,15R*))-
New quassinoid sergeolide

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

BRN 4621448 [DBID]
C08782 [DBID]
NSC 344025 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 746.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.1±6.0 kJ/mol
Flash Point: 255.1±26.4 °C
Index of Refraction: 1.627
Molar Refractivity: 117.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.26
ACD/KOC (pH 5.5): 129.35
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.26
ACD/KOC (pH 7.4): 129.35
Polar Surface Area: 155 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 330.2±5.0 cm3

Click to predict properties on the Chemicalize site


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