ChemSpider 2D Image | (1S,2S,3R,4S,7R,9S,10S,15S)-4-Acetoxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.0~1,13~.0~3,10~.0~4,7~]octadec-13-en-2-yl benzoate | C29H34O9

(1S,2S,3R,4S,7R,9S,10S,15S)-4-Acetoxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl benzoate

  • Molecular FormulaC29H34O9
  • Average mass526.575 Da
  • Monoisotopic mass526.220276 Da
  • ChemSpider ID4476041

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S,2S,3R,4S,7R,9S,10S,15S)-4-Acetoxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,15S)-4-Acetoxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl-benzoat [German] [ACD/IUPAC Name]
6,9a-(Epoxymethano)-9aH-azuleno[5',6':3,4]benz[1,2-b]oxet-5(6H)-one, 10b-(acetyloxy)-10-(benzoyloxy)-1,2a,3,4,4a,8,9,10,10a,10b-decahydro-4,8-dihydroxy-4a,7,11,11-tetramethyl-, (2aR,4S,4aS,8S,9aS,10S, 10aR,10bS)- [ACD/Index Name]
Benzoate de (1S,2S,3R,4S,7R,9S,10S,15S)-4-acétoxy-9,15-dihydroxy-10,14,17,17-tétraméthyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadéc-13-én-2-yle [French] [ACD/IUPAC Name]
10,15-Epoxy-11(15-->1)-abeo-10-deacetylbaccatin III

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

Density: 1.4±0.1 g/cm3
Boiling Point: 676.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 221.5±25.0 °C
Index of Refraction: 1.619
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.16
ACD/KOC (pH 5.5): 1141.68
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.16
ACD/KOC (pH 7.4): 1141.67
Polar Surface Area: 129 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 378.3±5.0 cm3

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