ChemSpider 2D Image | (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,17R,18R)-6,7,17-Trihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E)-1,3-nonadien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0~1,11~.0~2,6~.0~8,10~. 0~12,16~]nonadec-3-en-5-one | C30H40O9

(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,17R,18R)-6,7,17-Trihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E)-1,3-nonadien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10. 012,16]nonadec-3-en-5-one

  • Molecular FormulaC30H40O9
  • Average mass544.633 Da
  • Monoisotopic mass544.267212 Da
  • ChemSpider ID23327463

  • 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)-6,7,17-Trihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E)-1,3-nonadien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10. 012,16]nonadec-3-en-5-on [German] [ACD/IUPAC Name]
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,17R,18R)-6,7,17-Trihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E)-1,3-nonadien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10. 012,16]nonadec-3-en-5-one [ACD/IUPAC Name]
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,17R,18R)-6,7,17-Trihydroxy-8-(hydroxyméthyl)-16-isopropényl-4,18-diméthyl-14-[(1E,3E)-1,3-nonadién-1-yl]-9,13,15,19-tétraoxahexacyclo[12.4.1.01,11.02,6.08,10. 012,16]nonadéc-3-én-5-one [French] [ACD/IUPAC Name]
6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a,10-trihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-[(1E,3E)-1,3-nonadien-1 -yl]-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aR)- [ACD/Index Name]
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dien-1-yl]-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-5-one
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dien-1-yl]-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-5-oneNA
(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aR)-5,5a,10-trihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-[(1E,3E)-nona-1,3-dien-1-yl]-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one
6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a,10-trihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-[(1E,3E)-1,3-nonadien-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: 699.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.0±6.0 kJ/mol
Flash Point: 225.8±25.0 °C
Index of Refraction: 1.627
Molar Refractivity: 140.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5545.28
ACD/KOC (pH 5.5): 16652.99
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5544.23
ACD/KOC (pH 7.4): 16649.85
Polar Surface Area: 138 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 397.6±5.0 cm3

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