ChemSpider 2D Image | (1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0~1,11~.0~2,6~.0~8,10~.0~12,16~]nonadec-3-en-1 7-yl (2E,4E)-2,4-decadienoate | C37H44O10

(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-1 7-yl (2E,4E)-2,4-decadienoate

  • Molecular FormulaC37H44O10
  • Average mass648.739 Da
  • Monoisotopic mass648.293457 Da
  • ChemSpider ID4444728

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-1 ; 7-yl (2E,4E)-2,4-decadienoate [ACD/IUPAC Name]
(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-1 ; 7-yl-(2E,4E)-2,4-decadienoat [German] [ACD/IUPAC Name]
(2E,4E)-2,4-Décadiénoate de (1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxyméthyl)-16-isopropényl-4,18-diméthyl-5-oxo-14-phényl-9,13,15,19-tétraoxahexacyclo[12.4.1.01,11.02,6.08 ,10.012,16]nonadéc-3-én-17-yle [French] [ACD/IUPAC Name]
2,4-Decadienoic acid, (3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-phenyl-6H-2,8b-ep oxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-10-yl ester, (2E,4E)- [ACD/Index Name]
55306-11-1 [RN]
Gnididin

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

C09096 [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: 779.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 241.8±26.4 °C
Index of Refraction: 1.634
Molar Refractivity: 170.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 9.78
ACD/LogD (pH 5.5): 8.14
ACD/BCF (pH 5.5): 902752.69
ACD/KOC (pH 5.5): 637624.44
ACD/LogD (pH 7.4): 8.14
ACD/BCF (pH 7.4): 902533.69
ACD/KOC (pH 7.4): 637469.75
Polar Surface Area: 144 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 477.1±5.0 cm3

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