ChemSpider 2D Image | (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E,5Z)-1,3,5-nonatrien-1-yl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0~1,11~.0~2,6~. 0~8,10~.0~12,16~]nonadec-3-en-17-yl acetate | C32H40O10

(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E,5Z)-1,3,5-nonatrien-1-yl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6. 08,10.012,16]nonadec-3-en-17-yl acetate

  • Molecular FormulaC32H40O10
  • Average mass584.654 Da
  • Monoisotopic mass584.262146 Da
  • ChemSpider ID23327466

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 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,14S,16R,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E,5Z)-1,3,5-nonatrien-1-yl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6. 08,10.012,16]nonadec-3-en-17-yl acetate [ACD/IUPAC Name]
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E,5Z)-1,3,5-nonatrien-1-yl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6. 08,10.012,16]nonadec-3-en-17-yl-acetat [German] [ACD/IUPAC Name]
6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 10-(acetyloxy)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-[(1E,3E,5Z)- 1,3,5-nonatrien-1-yl]-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aR)- [ACD/Index Name]
Acétate de (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,17R,18R)-6,7-dihydroxy-8-(hydroxyméthyl)-16-isopropényl-4,18-diméthyl-14-[(1E,3E,5Z)-1,3,5-nonatrién-1-yl]-5-oxo-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]
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E,5Z)-nona-1,3,5-trien-1-yl]-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl acetate
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E,5Z)-nona-1,3,5-trien-1-yl]-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl acetateNA
(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-[(1E,3E,5Z)-nona-1,3,5-trien-1-yl]-6-oxo-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl acetate
6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 10-(acetyloxy)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-[(1E,3E,5Z)-1,3,5-nonatrien-1-yl]-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aR)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 714.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.4±6.0 kJ/mol
Flash Point: 227.0±26.4 °C
Index of Refraction: 1.619
Molar Refractivity: 150.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14447.25
ACD/KOC (pH 5.5): 33049.26
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14444.03
ACD/KOC (pH 7.4): 33041.89
Polar Surface Area: 144 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 428.5±5.0 cm3

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