ChemSpider 2D Image | (2alpha,5alpha,10beta,14beta)-2,5-Diacetoxy-14-hydroxytaxa-4(20),11-dien-10-yl (2E)-3-phenylacrylate | C33H42O7

(2α,5α,10β,14β)-2,5-Diacetoxy-14-hydroxytaxa-4(20),11-dien-10-yl (2E)-3-phenylacrylate

  • Molecular FormulaC33H42O7
  • Average mass550.682 Da
  • Monoisotopic mass550.293030 Da
  • ChemSpider ID23304962

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2E)-3-Phénylacrylate de (2α,5α,10β,14β)-2,5-diacétoxy-14-hydroxytaxa-4(20),11-dién-10-yle [French] [ACD/IUPAC Name]
(2α,5α,10β,14β)-2,5-bis(acetyloxy)-14-hydroxytaxa-4(20),11-dien-10-yl (2E)-3-phenylprop-2-enoate
(2α,5α,10β,14β)-2,5-Diacetoxy-14-hydroxytaxa-4(20),11-dien-10-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(2α,5α,10β,14β)-2,5-Diacetoxy-14-hydroxytaxa-4(20),11-dien-10-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (3S,4aS,5S,6S,7S,11S,12aS)-3,5-bis(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-7-hydroxy-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-11-yl este r, (2E)- [ACD/Index Name]
2-propenoic acid, 3-phenyl-, (3S,4aS,5S,6S,7S,11S,12aS)-3,5-bis(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-7-hydroxy-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-11-yl ester, (2E)-
((E)-3-phenyl)-acrylic acid (1S,2S,3S,5S,8S,10S,14S)-2,5-diacetoxy-14-hydroxy-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0*3,8*]pentadec-11-en-10-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL397338/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 625.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 191.4±25.0 °C
Index of Refraction: 1.566
Molar Refractivity: 151.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21343.05
ACD/KOC (pH 5.5): 43698.66
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21343.05
ACD/KOC (pH 7.4): 43698.66
Polar Surface Area: 99 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 464.6±5.0 cm3

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