ChemSpider 2D Image | (1S,2S,3R,4S,5S,7S,8S,9S)-4-(Acetoxymethyl)-4,5,7,9-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0~1,10~.0~3,8~]hexadec-10-en-2-yl benzoate | C29H36O10

(1S,2S,3R,4S,5S,7S,8S,9S)-4-(Acetoxymethyl)-4,5,7,9-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-2-yl benzoate

  • Molecular FormulaC29H36O10
  • Average mass544.590 Da
  • Monoisotopic mass544.230835 Da
  • ChemSpider ID9332127

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,3R,4S,5S,7S,8S,9S)-4-(Acetoxymethyl)-4,5,7,9-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4S,5S,7S,8S,9S)-4-(Acetoxymethyl)-4,5,7,9-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-2-yl-benzoat [German] [ACD/IUPAC Name]
3a,9-(Methanooxymethano)-3aH-benz[f]inden-10-one, 5-[(acetyloxy)methyl]-4-(benzoyloxy)-2,3,4,4a,5,6,7,8,8a,9-decahydro-5,6,8,9-tetrahydroxy-1,8a,12,12-tetramethyl-, (3aS,4S,4aR,5S,6S,8S,8aS,9S)- [ACD/Index Name]
Benzoate de (1S,2S,3R,4S,5S,7S,8S,9S)-4-(acétoxyméthyl)-4,5,7,9-tétrahydroxy-8,11,14,14-tétraméthyl-16-oxo-15-oxatétracyclo[7.4.3.01,10.03,8]hexadéc-10-én-2-yle [French] [ACD/IUPAC Name]
Tasumatrol I(rel)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 695.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 225.4±25.0 °C
Index of Refraction: 1.626
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 398.23
ACD/KOC (pH 5.5): 2528.03
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.19
ACD/KOC (pH 7.4): 2527.75
Polar Surface Area: 160 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 384.8±5.0 cm3

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