ChemSpider 2D Image | (1S,2S,4S,7R,9S,10R,11S,14S)-4-Acetoxy-10-(acetoxymethyl)-9,11,14-trihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0~1,12~.0~3,10~.0~4,7~]octadec-12-en-2-yl benzoate | C31H36O12

(1S,2S,4S,7R,9S,10R,11S,14S)-4-Acetoxy-10-(acetoxymethyl)-9,11,14-trihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl benzoate

  • Molecular FormulaC31H36O12
  • Average mass600.610 Da
  • Monoisotopic mass600.220703 Da
  • ChemSpider ID23328142

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S,2S,4S,7R,9S,10R,11S,14S)-4-Acetoxy-10-(acetoxymethyl)-9,11,14-trihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,4S,7R,9S,10R,11S,14S)-4-Acetoxy-10-(acetoxymethyl)-9,11,14-trihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl-benzoat [German] [ACD/IUPAC Name]
1H-5,8a-(Methanooxymethano)cyclopenta[6,7]naphth[2,1-b]oxet-12-one, 9b-(acetyloxy)-4a-[(acetyloxy)methyl]-9-(benzoyloxy)-2a,3,4,4a,5,7,8,9,9a,9b-decahydro-4,5,7-trihydroxy-6,10,10-trimethyl-, (2aR,4S, 4aR,5S,7S,8aS,9S,9bS)- [ACD/Index Name]
Benzoate de (1S,2S,4S,7R,9S,10R,11S,14S)-4-acétoxy-10-(acétoxyméthyl)-9,11,14-trihydroxy-13,16,16-triméthyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadéc-12-én-2-yle [French] [ACD/IUPAC Name]
(2aR,4S,4aR,5S,7S,8aS,9S,9bS)-9b-(acetyloxy)-4a-[(acetyloxy)methyl]-4,5,7-trihydroxy-6,10,10-trimethyl-12-oxo-2a,3,4,4a,5,7,8,9,9a,9b-decahydro-1H-5,8a-(methanooxymethano)cyclopenta[6,7]naphtho[2,1-b]oxet-9-yl benzoate
1H-5,8a-(methanooxymethano)cyclopenta[6,7]naphth[2,1-b]oxet-12-one, 9b-(acetyloxy)-4a-[(acetyloxy)methyl]-9-(benzoyloxy)-2a,3,4,4a,5,7,8,9,9a,9b-decahydro-4,5,7-trihydroxy-6,10,10-trimethyl-, (2aR,4S,4aR,5S,7S,8aS,9S,9bS)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449791/
Tasumatrol W

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

Density: 1.5±0.1 g/cm3
Boiling Point: 749.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 240.9±26.4 °C
Index of Refraction: 1.628
Molar Refractivity: 145.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.72
ACD/KOC (pH 5.5): 586.47
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.70
ACD/KOC (pH 7.4): 586.24
Polar Surface Area: 175 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 410.1±5.0 cm3

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