ChemSpider 2D Image | (2S,3S,4E,6S,7R,10R)-7,10-Dihydroxy-2-[(2E,4E,6S)-7-{(2R,3R)-3-[(2R,3S)-3-hydroxy-2-hexanyl]-2-oxiranyl}-6-methyl-2,4-heptadien-2-yl]-3,7-dimethyl-12-oxooxacyclododec-4-en-6-yl acetate | C31H50O8

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

  • Molecular FormulaC31H50O8
  • Average mass550.724 Da
  • Monoisotopic mass550.350586 Da
  • ChemSpider ID88298259
  • 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,4E,6S,7R,10R)-7,10-Dihydroxy-2-[(2E,4E,6S)-7-{(2R,3R)-3-[(2R,3S)-3-hydroxy-2-hexanyl]-2-oxiranyl}-6-methyl-2,4-heptadien-2-yl]-3,7-dimethyl-12-oxooxacyclododec-4-en-6-yl acetate [ACD/IUPAC Name]
(2S,3S,4E,6S,7R,10R)-7,10-Dihydroxy-2-[(2E,4E,6S)-7-{(2R,3R)-3-[(2R,3S)-3-hydroxy-2-hexanyl]-2-oxiranyl}-6-methyl-2,4-heptadien-2-yl]-3,7-dimethyl-12-oxooxacyclododec-4-en-6-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-7-{(2R,3R)-3-[(2R,3S)-3-hydroxy-2-hexanyl]-2-oxiranyl}-6-méthyl-2,4-heptadién-2-yl]-3,7-diméthyl-12-oxooxacyclododéc-4-én-6-yle [French] [ACD/IUPAC Name]
Oxacyclododec-9-en-2-one, 8-(acetyloxy)-4,7-dihydroxy-12-[(1E,3E,5S)-6-[(2R,3R)-3-[(1R,2S)-2-hydroxy-1-methylpentyl]oxiranyl]-1,5-dimethyl-1,3-hexadien-1-yl]-7,11-dimethyl-, (4R,7R,8S,9E,11S,12S)- [ACD/Index Name]
445493-23-2 [RN]
pladienolide B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 682.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.6±6.0 kJ/mol
Flash Point: 210.5±25.0 °C
Index of Refraction: 1.532
Molar Refractivity: 150.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 889.47
ACD/KOC (pH 5.5): 4493.54
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 889.47
ACD/KOC (pH 7.4): 4493.54
Polar Surface Area: 126 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 486.9±5.0 cm3

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