Found 1 result

Search term: SMDBUFUJZPXXCU (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (1R,2R,6R,7S,8R,10S,11S,12S,16S,17R,18R)-5,6,7-Trihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0~1,11~.0~2,6~.0~8,10~.0~12,16~]nonadec-3-en-17-y
l benzoate | C34H36O10

(1R,2R,6R,7S,8R,10S,11S,12S,16S,17R,18R)-5,6,7-Trihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-y l benzoate

  • Molecular FormulaC34H36O10
  • Average mass604.644 Da
  • Monoisotopic mass604.230835 Da
  • ChemSpider ID9767232
  • defined stereocentres - 10 of 13 defined stereocentres


More details:






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

(1R,2R,6R,7S,8R,10S,11S,12S,16S,17R,18R)-5,6,7-Trihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-y
 l benzoate [ACD/IUPAC Name]
(1R,2R,6R,7S,8R,10S,11S,12S,16S,17R,18R)-5,6,7-Trihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-y
 l-benzoat [German] [ACD/IUPAC Name]
5aH-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxole-5,5a,6,10-tetrol, 3a,3b,3c,4a,5,6,8a,9,10,10a-decahydro-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-, 10-benzoate, (3aS,3bS ,3cS,4aR,5S,5aR,8aR,8bR,9R,10R,10aS)- [ACD/Index Name]
Benzoate de (1R,2R,6R,7S,8R,10S,11S,12S,16S,17R,18R)-5,6,7-trihydroxy-8-(hydroxyméthyl)-16-isopropényl-4,18-diméthyl-14-phényl-9,13,15,19-tétraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonad éc-3-én-17-yle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 155.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 8.02
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 47257.10
ACD/KOC (pH 5.5): 77190.90
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 47256.64
ACD/KOC (pH 7.4): 77190.13
Polar Surface Area: 147 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 74.7±5.0 dyne/cm
Molar Volume: 405.3±5.0 cm3

Click to predict properties on the Chemicalize site






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