ChemSpider 2D Image | Dimethyl 18-acetoxy-2,9,23-trihydroxy-11,15-dimethyl-16-{[(2E)-2-methyl-2-butenoyl]oxy}-4,6,12,21,25-pentaoxaoctacyclo[11.10.2.1~3,10~.1~15,19~.0~1,14~.0~2,11~.0~5,9~.0~22,26~]heptacos-7-ene-13,19-dic arboxylate | C35H44O16

Dimethyl 18-acetoxy-2,9,23-trihydroxy-11,15-dimethyl-16-{[(2E)-2-methyl-2-butenoyl]oxy}-4,6,12,21,25-pentaoxaoctacyclo[11.10.2.13,10.115,19.01,14.02,11.05,9.022,26]heptacos-7-ene-13,19-dic arboxylate

  • Molecular FormulaC35H44O16
  • Average mass720.714 Da
  • Monoisotopic mass720.262939 Da
  • ChemSpider ID4528505

  • Double-bond stereo - Double-bond stereo

More details:

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

18-Acétoxy-2,9,23-trihydroxy-11,15-diméthyl-16-{[(2E)-2-méthyl-2-butenoyl]oxy}-4,6,12,21,25-pentaoxaoctacyclo[11.10.2.13,10.115,19.01,14.02,11.05,9.022,26]heptacos-7-ène-13,19-dicarboxylat ; e de diméthyle [French] [ACD/IUPAC Name]
2H-6,13b-(Epoxymethano)-8,13-methanofuro[2,3-b]furo[2'',3'',4'':4',5']naphtho[2',1':4,5]pyrano[2,3-e]oxepin-2a,6(3H,14H)-dicarboxylic acid, 3-(acetyloxy)-4,5,5a,5b,7a,8,8a,11a,13,13a,14a,14b-dodecahyd ro-8a,13a,14-trihydroxy-5a,7a-dimethyl-5-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-, dimethyl ester [ACD/Index Name]
Dimethyl 18-acetoxy-2,9,23-trihydroxy-11,15-dimethyl-16-{[(2E)-2-methyl-2-butenoyl]oxy}-4,6,12,21,25-pentaoxaoctacyclo[11.10.2.13,10.115,19.01,14.02,11.05,9.022,26]heptacos-7-ene-13,19-dic arboxylate [ACD/IUPAC Name]
Dimethyl-18-acetoxy-2,9,23-trihydroxy-11,15-dimethyl-16-{[(2E)-2-methyl-2-butenoyl]oxy}-4,6,12,21,25-pentaoxaoctacyclo[11.10.2.13,10.115,19.01,14.02,11.05,9.022,26]heptacos-7-en-13,19-dica rboxylat [German] [ACD/IUPAC Name]
2H-6,13b-(Epoxymethano)-8,13-methanofuro[3',2':6,7]oxepino[4,3-c]isobenzofuro[1,7-gh][2]benzopyran-2a,6(3H,5bH)-dicarboxylic acid, 3-(acetyloxy)-4,5,5a,7a,8,8a,11a,13,13a,14,14a,14b-dodecahydro-8a,13a,14-trihydroxy-5a,7a-dimethyl-5-[(2-methyl-1-oxo-2-butenyl)oxy]-, dimethyl ester, [2aS-[2aα,3β,5β(E),5aα,5bβ,6α,7aβ,8α,8aβ,11aβ,13α,13a.β
2H-6,13b-(Epoxymethano)-8,13-methanofuro[3',2':6,7]oxepino[4,3-c]isobenzofuro[1,7-gh][2]benzopyran-2a,6(3H,5bH)-dicarboxylic acid, 3-(acetyloxy)-4,5,5a,7a,8,8a,11a,13,13a,14,14a,14b-dodecahydro-8a,13a,14-trihydroxy-5a,7a-dimethyl-5-[(2-methyl-1-oxo-2-butenyl)oxy]-, dimethyl ester, [2aS-[2aα,3β,5β(E),5aα,5bβ,6α,7aβ,8α,8aβ,11aβ,13α,13a.βMargosan-O
Azadirachtin [Wiki]

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

NSC368675 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
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: 3.40
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.39
ACD/KOC (pH 5.5): 301.20
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.38
ACD/KOC (pH 7.4): 301.15
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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