ChemSpider 2D Image | simplexin | C30H44O8

simplexin

  • Molecular FormulaC30H44O8
  • Average mass532.666 Da
  • Monoisotopic mass532.303589 Da
  • ChemSpider ID106372
  • defined stereocentres - 11 of 11 defined stereocentres


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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-nonyl-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-nonyl-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-nonyl-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]
1404-62-2 [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-nonyl-, (2S,3aR,3bS,3cS,4aR ,5S,5aS,8aR,8bR,9R,10aR)- [ACD/Index Name]
simplexin
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-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
(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-nonyl-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-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-
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-nonyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1673551 [DBID]
CCRIS 707 [DBID]
UNII:9QZ71FI0LO [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 665.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±6.0 kJ/mol
Flash Point: 212.8±25.0 °C
Index of Refraction: 1.591
Molar Refractivity: 139.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 6.65
ACD/BCF (pH 5.5): 66841.70
ACD/KOC (pH 5.5): 98934.88
ACD/LogD (pH 7.4): 6.65
ACD/BCF (pH 7.4): 66833.70
ACD/KOC (pH 7.4): 98923.03
Polar Surface Area: 118 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 413.1±5.0 cm3

Click to predict properties on the Chemicalize site






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