Found 1 result

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

ChemSpider 2D Image | (2R,6S,7S,8R,10S,11S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropyl-2,18-dimethyl-5-oxo-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-yl benzoate | C34H36O10

(2R,6S,7S,8R,10S,11S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropyl-2,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl benzoate

  • Molecular FormulaC34H36O10
  • Average mass604.644 Da
  • Monoisotopic mass604.230835 Da
  • ChemSpider ID8161678
  • defined stereocentres - 8 of 12 defined stereocentres


More details:






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

(2R,6S,7S,8R,10S,11S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropyl-2,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl benzoate [ACD/IUPAC Name]
(2R,6S,7S,8R,10S,11S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropyl-2,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl-benzoat [German] [ACD/IUPAC Name]
(3bS,3cS,4aR,5S,5aS,8aR,9R,10R)-5,5a-dihydroxy-4a-(hydroxymethyl)-8a,9-dimethyl-6-oxo-2-phenyl-10a-(propan-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl benzoate
6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 10-(benzoyloxy)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-8a,9-dimethyl-10a-(1-methylethyl)-2-phenyl-, (3b S,3cS,4aR,5S,5aS,8aR,9R,10R)- [ACD/Index Name]
6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 10-(benzoyloxy)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-8a,9-dimethyl-10a-(1-methylethyl)-2-phenyl-, (3bS,3cS,4aR,5S,5aS,8aR,9R,10R)-
Benzoate de (2R,6S,7S,8R,10S,11S,17R,18R)-6,7-dihydroxy-8-(hydroxyméthyl)-16-isopropyl-2,18-diméthyl-5-oxo-14-phényl-9,13,15,19-tétraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadéc-3-én-17
 -yle [French] [ACD/IUPAC Name]
(2R,6S,7S,8R,10S,11S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-2,18-dimethyl-5-oxo-14-phenyl-16-(propan-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl benzoate

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: 1.678
Molar Refractivity: 154.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 19822.12
ACD/KOC (pH 5.5): 41446.32
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19818.23
ACD/KOC (pH 7.4): 41438.18
Polar Surface Area: 144 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 72.7±5.0 dyne/cm
Molar Volume: 409.7±5.0 cm3

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