ChemSpider 2D Image | (1R,5S)-1,5-Anhydro-5-[(1E,5E,9E,13E)-16-carboxy-3,7,11,15-tetrahydroxy-2,4,8,12,14-pentamethyl-1,5,9,13-heptadecatetraen-1-yl]-2,3-dideoxy-1,3,5-trimethyl-1-(2-methylbutyl)-L-threo-pentitol | C36H62O8

(1R,5S)-1,5-Anhydro-5-[(1E,5E,9E,13E)-16-carboxy-3,7,11,15-tetrahydroxy-2,4,8,12,14-pentamethyl-1,5,9,13-heptadecatetraen-1-yl]-2,3-dideoxy-1,3,5-trimethyl-1-(2-methylbutyl)-L-threo-pentitol

  • Molecular FormulaC36H62O8
  • Average mass622.873 Da
  • Monoisotopic mass622.444458 Da
  • ChemSpider ID10172746

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 13 defined stereocentres

More details:

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(1R,5S)-1,5-Anhydro-5-[(1E,5E,9E,13E)-16-carboxy-3,7,11,15-tetrahydroxy-2,4,8,12,14-pentamethyl-1,5,9,13-heptadecatetraen-1-yl]-2,3-dideoxy-1,3,5-trimethyl-1-(2-methylbutyl)-L-threo-pentitol [ACD/IUPAC Name]
(1R,5S)-1,5-Anhydro-5-[(1E,5E,9E,13E)-16-carboxy-3,7,11,15-tetrahydroxy-2,4,8,12,14-pentamethyl-1,5,9,13-heptadecatetraen-1-yl]-2,3-didesoxy-1,3,5-trimethyl-1-(2-methylbutyl)-L-threo-pentitol [German] [ACD/IUPAC Name]
(1R,5S)-1,5-Anhydro-5-[(1E,5E,9E,13E)-16-carboxy-3,7,11,15-tétrahydroxy-2,4,8,12,14-pentaméthyl-1,5,9,13-heptadécatétraén-1-yl]-2,3-didésoxy-1,3,5-triméthyl-1-(2-méthylbutyl)-L-thréo-pentitol [French] [ACD/IUPAC Name]
L-threo-Pentitol, 1,5-anhydro-5-C-[(1E,5E,9E,13E)-16-carboxy-3,7,11,15-tetrahydroxy-2,4,8,12,14-pentamethyl-1,5,9,13-heptadecatetraen-1-yl]-2,3-dideoxy-3-methyl-1,5-di-C-methyl-1-C-(2-methylbutyl)-, ( 1R,5S)- [ACD/Index Name]
sporminarin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 754.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.5±6.0 kJ/mol
Flash Point: 223.7±26.4 °C
Index of Refraction: 1.537
Molar Refractivity: 179.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 155.33
ACD/KOC (pH 5.5): 572.62
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 2.55
ACD/KOC (pH 7.4): 9.39
Polar Surface Area: 148 Å2
Polarizability: 71.0±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 572.9±3.0 cm3

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