ChemSpider 2D Image | {(2S,7Z,10R,13R,14Z,16R)-2,12-Dihydroxy-4-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)-4,6,8-nonatrien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-1 0-yl}acetic acid | C35H49NO9

{(2S,7Z,10R,13R,14Z,16R)-2,12-Dihydroxy-4-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)-4,6,8-nonatrien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-1 0-yl}acetic acid

  • Molecular FormulaC35H49NO9
  • Average mass627.765 Da
  • Monoisotopic mass627.340759 Da
  • ChemSpider ID78445096

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 9 defined stereocentres

More details:

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

{(2S,7Z,10R,13R,14Z,16R)-2,12-Dihydroxy-4-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)-4,6,8-nonatrien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-1 0-yl}acetic acid [ACD/IUPAC Name]
{(2S,7Z,10R,13R,14Z,16R)-2,12-Dihydroxy-4-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)-4,6,8-nonatrien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-1 0-yl}essigsäure [German] [ACD/IUPAC Name]
5,17-Dioxabicyclo[14.1.0]heptadeca-7,14-diene-10-acetic acid, 2,12-dihydroxy-4-[(1S,2R,3E,5E,7E)-2-methoxy-1,3,7-trimethyl-8-(2-methyl-4-oxazolyl)-3,5,7-octatrien-1-yl]-1,13-dimethyl-6-oxo-, (2S,7Z,10 R,13R,14Z,16R)- [ACD/Index Name]
Acide {(2S,7Z,10R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8E)-3-méthoxy-4,8-diméthyl-9-(2-méthyl-1,3-oxazol-4-yl)-4,6,8-nonatrién-2-yl]-1,13-diméthyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadéca-7,14- dién-10-yl}acétique [French] [ACD/IUPAC Name]
Rhizoxin S2

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

Density: 1.1±0.1 g/cm3
Boiling Point: 814.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.1±3.0 kJ/mol
Flash Point: 446.4±34.3 °C
Index of Refraction: 1.539
Molar Refractivity: 171.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 33.85
ACD/KOC (pH 5.5): 227.07
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.57
Polar Surface Area: 152 Å2
Polarizability: 68.0±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 547.6±3.0 cm3

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