ChemSpider 2D Image | (2S,3S,6S,7R,10R)-7,10-Dihydroxy-2-[(2E,4E,6S)-7-{(2R,3R)-3-[(2R,3S)-3-hydroxy-2-pentanyl]-2-oxiranyl}-6-methyl-2,4-heptadien-2-yl]-3,7-dimethyl-12-oxooxacyclododecan-6-yl acetate | C30H50O8

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

  • Molecular FormulaC30H50O8
  • Average mass538.713 Da
  • Monoisotopic mass538.350586 Da
  • ChemSpider ID26353135

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,3S,6S,7R,10R)-7,10-Dihydroxy-2-[(2E,4E,6S)-7-{(2R,3R)-3-[(2R,3S)-3-hydroxy-2-pentanyl]-2-oxiranyl}-6-methyl-2,4-heptadien-2-yl]-3,7-dimethyl-12-oxooxacyclododecan-6-yl acetate [ACD/IUPAC Name]
(2S,3S,6S,7R,10R)-7,10-Dihydroxy-2-[(2E,4E,6S)-7-{(2R,3R)-3-[(2R,3S)-3-hydroxy-2-pentanyl]-2-oxiranyl}-6-methyl-2,4-heptadien-2-yl]-3,7-dimethyl-12-oxooxacyclododecan-6-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-7-{(2R,3R)-3-[(2R,3S)-3-hydroxy-2-pentanyl]-2-oxiranyl}-6-méthyl-2,4-heptadién-2-yl]-3,7-diméthyl-12-oxooxacyclododécan-6-yle [French] [ACD/IUPAC Name]
Oxacyclododecan-2-one, 8-(acetyloxy)-4,7-dihydroxy-12-[(1E,3E,5S)-6-[(2R,3R)-3-[(1R,2S)-2-hydroxy-1-methylbutyl]oxiranyl]-1,5-dimethyl-1,3-hexadien-1-yl]-7,11-dimethyl-, (4R,7R,8S,11S,12S)- [ACD/Index Name]
445493-23-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1242745/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 669.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.6±6.0 kJ/mol
Flash Point: 207.2±25.0 °C
Index of Refraction: 1.525
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 906.57
ACD/KOC (pH 5.5): 4555.20
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 906.57
ACD/KOC (pH 7.4): 4555.19
Polar Surface Area: 126 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 477.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement