ChemSpider 2D Image | Dimethyl (1S,2R,3R,5R,9R,10R,11R,13S,14S,15R,16R,18S,19R,22S,23R)-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-dicarboxylate | C35H44O16

Dimethyl (1S,2R,3R,5R,9R,10R,11R,13S,14S,15R,16R,18S,19R,22S,23R)-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-dicarboxylate

  • Molecular FormulaC35H44O16
  • Average mass720.714 Da
  • Monoisotopic mass720.262939 Da
  • ChemSpider ID82964752

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(1S,2R,3R,5R,9R,10R,11R,13S,14S,15R,16R,18S,19R,22S,23R)-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-dicarboxylate 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, (2aR,3S,5R,5aR,5bS,6S,7aR,8R,8aR,11aR,13R,13aR,13bS,14R,14aS)- [ACD/Index Name]
Dimethyl (1S,2R,3R,5R,9R,10R,11R,13S,14S,15R,16R,18S,19R,22S,23R)-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-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(1S,2R,3R,5R,9R,10R,11R,13S,14S,15R,16R,18S,19R,22S,23R)-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-dicarboxylat [German] [ACD/IUPAC Name]

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

Click to predict properties on the Chemicalize site


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