ChemSpider 2D Image | (1R,2R,3R,4S,5R,6S,7S,9R,10R,11S,14R,15R,16R,24R,26S)-10-Hydroxy-9-(hydroxymethyl)-4-isopropenyl-2,14,16-trimethyl-12-oxo-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1~4,24~.1~5,24~.1~11,14~.0~1,6~.0~7, 9~.0~11,26~]nonacos-3-yl acetate | C32H44O11

(1R,2R,3R,4S,5R,6S,7S,9R,10R,11S,14R,15R,16R,24R,26S)-10-Hydroxy-9-(hydroxymethyl)-4-isopropenyl-2,14,16-trimethyl-12-oxo-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07, 9.011,26]nonacos-3-yl acetate

  • Molecular FormulaC32H44O11
  • Average mass604.685 Da
  • Monoisotopic mass604.288391 Da
  • ChemSpider ID35518444

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1R,2R,3R,4S,5R,6S,7S,9R,10R,11S,14R,15R,16R,24R,26S)-10-Hydroxy-9-(hydroxymethyl)-4-isopropenyl-2,14,16-trimethyl-12-oxo-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07, 9.011,26]nonacos-3-yl acetate [ACD/IUPAC Name]
(1R,2R,3R,4S,5R,6S,7S,9R,10R,11S,14R,15R,16R,24R,26S)-10-Hydroxy-9-(hydroxymethyl)-4-isopropenyl-2,14,16-trimethyl-12-oxo-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07, 9.011,26]nonacos-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1R,2R,3R,4S,5R,6S,7S,9R,10R,11S,14R,15R,16R,24R,26S)-10-hydroxy-9-(hydroxyméthyl)-4-isopropényl-2,14,16-triméthyl-12-oxo-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14. 01,6.07,9.011,26]nonacos-3-yle [French] [ACD/IUPAC Name]
Pimelotides B

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 148.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9864.02
ACD/KOC (pH 5.5): 25149.72
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9863.99
ACD/KOC (pH 7.4): 25149.64
Polar Surface Area: 143 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 434.0±5.0 cm3

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