ChemSpider 2D Image | (2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-Dihydroxy-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~]nonade c-3-en-5-one | C30H40O8

(2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-Dihydroxy-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]nonade c-3-en-5-one

  • Molecular FormulaC30H40O8
  • Average mass528.634 Da
  • Monoisotopic mass528.272339 Da
  • ChemSpider ID4946119

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-Dihydroxy-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]nonade c-3-en-5-on [German] [ACD/IUPAC Name]
(2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-Dihydroxy-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]nonade c-3-en-5-one [ACD/IUPAC Name]
(2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-Dihydroxy-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]nonadé c-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-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-[(1E,3E)-1,3-nonadien-1-yl] -, (3aR,3bS,3cS,4aR,5S,5aS,8aR,9R,10aR)- [ACD/Index Name]
92219-48-2 [RN]
Excoecariatoxin
Simplexin, 22,23,24,25-tetradehydro-

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

BRN 1673846 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 668.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.5±6.0 kJ/mol
Flash Point: 215.5±25.0 °C
Index of Refraction: 1.614
Molar Refractivity: 139.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13668.21
ACD/KOC (pH 5.5): 31763.64
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13666.26
ACD/KOC (pH 7.4): 31759.10
Polar Surface Area: 118 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 399.8±5.0 cm3

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