ChemSpider 2D Image | lobophorolide | C42H70O12

lobophorolide

  • Molecular FormulaC42H70O12
  • Average mass766.998 Da
  • Monoisotopic mass766.486755 Da
  • ChemSpider ID8503287

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)-16-hydroxy-9-{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-3,5,7,17-tetramethoxy-8,14-dimethyl-11H-spiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien
(1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)-16-Hydroxy-9-{(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-4-methyl-2-hexanyl}-3,5,7,17-tetramethoxy-8,14-dimethyl-11H-spir o[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxiran]-11-one [ACD/IUPAC Name]
lobophorolide
Spiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxiran]-11-one, 16-hydroxy-9-[(1S,2S,3S)-2-hydroxy-1,3-dimethyl-5-[(2S,4R,6S)-tetrahydro-4-methoxy-6-methyl-2H-pyran-2-yl]pentyl]-3,5,7,17- tetramethoxy-8,14-dimethyl-, (1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 827.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.8±6.0 kJ/mol
Flash Point: 237.2±27.8 °C
Index of Refraction: 1.528
Molar Refractivity: 206.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 132.14
ACD/KOC (pH 5.5): 1147.76
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 132.14
ACD/KOC (pH 7.4): 1147.75
Polar Surface Area: 144 Å2
Polarizability: 81.8±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 670.7±5.0 cm3

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