Found 1 result

Search term: NEVJJHKZAXLEKD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1S,2R,4aS,5R,6R,7S,8Z,9aS,11aR,12aS,13R,13aS)-5,13-Diacetoxy-1,2,6-trihydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-7-yl hex anoate | C30H42O12

(1S,2R,4aS,5R,6R,7S,8Z,9aS,11aR,12aS,13R,13aS)-5,13-Diacetoxy-1,2,6-trihydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-7-yl hex anoate

  • Molecular FormulaC30H42O12
  • Average mass594.647 Da
  • Monoisotopic mass594.267639 Da
  • ChemSpider ID29213451

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2R,4aS,5R,6R,7S,8Z,9aS,11aR,12aS,13R,13aS)-5,13-Diacetoxy-1,2,6-trihydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-7-yl hex anoate [ACD/IUPAC Name]
(1S,2R,4aS,5R,6R,7S,8Z,9aS,11aR,12aS,13R,13aS)-5,13-Diacetoxy-1,2,6-trihydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-7-yl-hex anoat [German] [ACD/IUPAC Name]
Hexanoate de (1S,2R,4aS,5R,6R,7S,8Z,9aS,11aR,12aS,13R,13aS)-5,13-diacétoxy-1,2,6-trihydroxy-1,4a,8,11a-tétraméthyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-décahydro-1H-benzo[4,5]cyclodéca[1,2-b]oxiréno[c]f uran-7-yle [French] [ACD/IUPAC Name]
Hexanoic acid, (1S,2R,4aS,5R,6R,7S,8Z,9aS,11aR,12aS,13R,13aS)-5,13-bis(acetyloxy)-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1,2,6-trihydroxy-1,4a,8,11a-tetramethyl-11-oxo-1H-benzo[4,5]cyclodec[1,2-b]oxire no[c]furan-7-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 695.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.5±6.0 kJ/mol
Flash Point: 218.2±25.0 °C
Index of Refraction: 1.570
Molar Refractivity: 146.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.31
ACD/KOC (pH 5.5): 361.48
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.31
ACD/KOC (pH 7.4): 361.48
Polar Surface Area: 178 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 445.3±5.0 cm3

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