ChemSpider 2D Image | (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-undecyl-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 | C32H48O8

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

  • Molecular FormulaC32H48O8
  • Average mass560.719 Da
  • Monoisotopic mass560.334900 Da
  • ChemSpider ID10184561
  • defined stereocentres - 11 of 11 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,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-undecyl-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,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-undecyl-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,18R)-6,7-Dihydroxy-8-(hydroxyméthyl)-16-isopropényl-4,18-diméthyl-14-undécyl-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]
(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-undecyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one
66583-55-9 [RN]
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-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-undecyl-, (2S,3aR,3bS,3cS,4 aR,5S,5aS,8aR,8bR,9R,10aR)- [ACD/Index Name]
(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(prop-1-en-2-yl)-2-undecyl-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-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-undecyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-
montanin

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

NSC-282158 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 683.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.6±6.0 kJ/mol
Flash Point: 214.2±25.0 °C
Index of Refraction: 1.583
Molar Refractivity: 148.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 7.54
ACD/BCF (pH 5.5): 318919.59
ACD/KOC (pH 5.5): 302767.09
ACD/LogD (pH 7.4): 7.54
ACD/BCF (pH 7.4): 318881.41
ACD/KOC (pH 7.4): 302730.84
Polar Surface Area: 118 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 445.2±5.0 cm3

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