ChemSpider 2D Image | (2S,3S,6S,7R,10R)-7,10-Dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-{(2R,3R)-3-[(2S)-3-oxo-2-pentanyl]-2-oxiranyl}-2,4-heptadien-2-yl]-12-oxooxacyclododecan-6-yl acetate | C30H48O8

(2S,3S,6S,7R,10R)-7,10-Dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-{(2R,3R)-3-[(2S)-3-oxo-2-pentanyl]-2-oxiranyl}-2,4-heptadien-2-yl]-12-oxooxacyclododecan-6-yl acetate

  • Molecular FormulaC30H48O8
  • Average mass536.697 Da
  • Monoisotopic mass536.334900 Da
  • ChemSpider ID26349898

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,3S,6S,7R,10R)-7,10-Dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-{(2R,3R)-3-[(2S)-3-oxo-2-pentanyl]-2-oxiranyl}-2,4-heptadien-2-yl]-12-oxooxacyclododecan-6-yl acetate [ACD/IUPAC Name]
(2S,3S,6S,7R,10R)-7,10-Dihydroxy-3,7-dimethyl-2-[(2E,4E,6S)-6-methyl-7-{(2R,3R)-3-[(2S)-3-oxo-2-pentanyl]-2-oxiranyl}-2,4-heptadien-2-yl]-12-oxooxacyclododecan-6-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3S,6S,7R,10R)-7,10-dihydroxy-3,7-diméthyl-2-[(2E,4E,6S)-6-méthyl-7-{(2R,3R)-3-[(2S)-3-oxo-2-pentanyl]-2-oxiranyl}-2,4-heptadién-2-yl]-12-oxooxacyclododécan-6-yle [French] [ACD/IUPAC Name]
Oxacyclododecan-2-one, 8-(acetyloxy)-12-[(1E,3E,5S)-1,5-dimethyl-6-[(2R,3R)-3-[(1S)-1-methyl-2-oxobutyl]oxiranyl]-1,3-hexadien-1-yl]-4,7-dihydroxy-7,11-dimethyl-, (4R,7R,8S,11S,12S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1242467/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 665.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±6.0 kJ/mol
Flash Point: 206.6±25.0 °C
Index of Refraction: 1.520
Molar Refractivity: 144.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 680.12
ACD/KOC (pH 5.5): 3708.24
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 680.12
ACD/KOC (pH 7.4): 3708.24
Polar Surface Area: 123 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 476.5±5.0 cm3

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