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,6E)-2,4,6-decatrienoate | C37H42O10

(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,6E)-2,4,6-decatrienoate

  • Molecular FormulaC37H42O10
  • Average mass646.723 Da
  • Monoisotopic mass646.277771 Da
  • ChemSpider ID4444729

  • 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,6E)-2,4,6-decatrienoate [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,6E)-2,4,6-decatrienoat [German] [ACD/IUPAC Name]
(2E,4E,6E)-2,4,6-Décatriénoate 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]
2,4,6-Decatrienoic 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 -epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-10-yl ester, (2E,4E,6E)- [ACD/Index Name]
55306-10-0 [RN]
Gniditrin

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

C09102 [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: 790.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.5±3.0 kJ/mol
Flash Point: 246.2±26.4 °C
Index of Refraction: 1.644
Molar Refractivity: 170.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 9.26
ACD/LogD (pH 5.5): 7.15
ACD/BCF (pH 5.5): 160795.20
ACD/KOC (pH 5.5): 185449.91
ACD/LogD (pH 7.4): 7.15
ACD/BCF (pH 7.4): 160756.02
ACD/KOC (pH 7.4): 185404.72
Polar Surface Area: 144 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 470.5±5.0 cm3

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