ChemSpider 2D Image | (1R)-1-[(1S,1'S,2R,2'R,10R,10'R,11R,11'S,12S,12'R)-11'-(1-Acetoxyethyl)-2,2',4,4',12,12'-hexahydroxy-12,12'-dimethyl-9,9',14,14'-tetraoxo-5,5'-bi(15-oxatetracyclo[8.4.1.0~1,10~.0~3,8~]pentadecane)-3,3 ',5,5',7,7'-hexaen-11-yl]ethyl acetate | C38H38O16

(1R)-1-[(1S,1'S,2R,2'R,10R,10'R,11R,11'S,12S,12'R)-11'-(1-Acetoxyethyl)-2,2',4,4',12,12'-hexahydroxy-12,12'-dimethyl-9,9',14,14'-tetraoxo-5,5'-bi(15-oxatetracyclo[8.4.1.01,10.03,8]pentadecane)-3,3 ',5,5',7,7'-hexaen-11-yl]ethyl acetate

  • Molecular FormulaC38H38O16
  • Average mass750.699 Da
  • Monoisotopic mass750.216003 Da
  • ChemSpider ID127384475

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1R)-1-[(1S,1'S,2R,2'R,10R,10'R,11R,11'S,12S,12'R)-11'-(1-Acetoxyethyl)-2,2',4,4',12,12'-hexahydroxy-12,12'-dimethyl-9,9',14,14'-tetraoxo-5,5'-bi(15-oxatetracyclo[8.4.1.01,10.03,8]pentadecan)-3,3'
 ,5,5',7,7'-hexaen-11-yl]ethyl-acetat [German] [ACD/IUPAC Name]
(1R)-1-[(1S,1'S,2R,2'R,10R,10'R,11R,11'S,12S,12'R)-11'-(1-Acetoxyethyl)-2,2',4,4',12,12'-hexahydroxy-12,12'-dimethyl-9,9',14,14'-tetraoxo-5,5'-bi(15-oxatetracyclo[8.4.1.01,10.03,8]pentadecane)-3,3
 ',5,5',7,7'-hexaen-11-yl]ethyl acetate [ACD/IUPAC Name]
Acétate de (1R)-1-[(1S,1'S,2R,2'R,10R,10'R,11R,11'S,12S,12'R)-11'-(1-acétoxyéthyl)-2,2',4,4',12,12'-hexahydroxy-12,12'-diméthyl-9,9',14,14'-tétraoxo-5,5'-bi(15-oxatétracyclo[8.4.1.01,10.03,8]penta décane)-3,3',5,5',7,7'-hexaén-11-yl]éthyle [French] [ACD/IUPAC Name]
[(1R)-1-[(1R,2R,10R,11S,12S)-5-[(1R,2R,10R,11S,12S)-11-(1-acetyloxyethyl)-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-5-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-11-yl]ethyl] acetate
30438-09-6 [RN]
CID 44715200
Julichrome Q3,3

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

Density: 1.7±0.1 g/cm3
Boiling Point: 992.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.7±3.0 kJ/mol
Flash Point: 310.3±27.8 °C
Index of Refraction: 1.714
Molar Refractivity: 176.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 303.95
ACD/KOC (pH 5.5): 2071.53
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 105.80
ACD/KOC (pH 7.4): 721.05
Polar Surface Area: 267 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 97.3±5.0 dyne/cm
Molar Volume: 449.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement