ChemSpider 2D Image | 3-Acetyl-1-tigloylazadirachtinin | C35H44O16

3-Acetyl-1-tigloylazadirachtinin

  • Molecular FormulaC35H44O16
  • Average mass720.714 Da
  • Monoisotopic mass720.262939 Da
  • ChemSpider ID4445169

  • 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,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22S,23R,25S,26R)-23-Acétoxy-4,7,14-trihydroxy-6,16-diméthyl-25-{[(2E)-2-méthyl-2-butenoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.0 7,16.010,14.022,26]heptacos-12-ène-4,22-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3-Acetyl-1-tigloylazadirachtinin
9,14-Methano-2H,6H-difuro[2'',3'',4'':4',5';4''',3''':1',8'a]naphtho[2',3':4,5]furo[2,3-e]furo[2,3-b]oxepin-2a,8(3H)-dicarboxylic acid, 3-(acetyloxy)-4,5,8,8a,8b,8c,9,10a,13a,14,14a,15a,15b,15c-tetrad ecahydro-8,8c,13a-trihydroxy-8b,14a-dimethyl-5-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-, dimethyl ester, (2aS,3R,5S,5aS,8S,8aR,8bS,8cR,9S,10aS,13aS,14S,14aR,15aS,15bR,15cR)- [ACD/Index Name]
Dimethyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22S,23R,25S,26R)-23-acetoxy-4,7,14-trihydroxy-6,16-dimethyl-25-{[(2E)-2-methyl-2-butenoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5. 06,18.07,16.010,14.022,26]heptacos-12-ene-4,22-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22S,23R,25S,26R)-23-acetoxy-4,7,14-trihydroxy-6,16-dimethyl-25-{[(2E)-2-methyl-2-butenoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5. 06,18.07,16.010,14.022,26]heptacos-12-en-4,22-dicarboxylat [German] [ACD/IUPAC Name]
AZADIRACHTININ

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

C11047 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 793.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.4±6.0 kJ/mol
Flash Point: 245.1±26.4 °C
Index of Refraction: 1.623
Molar Refractivity: 168.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.30
ACD/KOC (pH 5.5): 184.72
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.25
ACD/KOC (pH 7.4): 183.82
Polar Surface Area: 212 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 476.2±5.0 cm3

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