ChemSpider 2D Image | (2S,3R)-3-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]-2-methylbutanoic acid | C27H43NO6

(2S,3R)-3-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]-2-methylbutanoic acid

  • Molecular FormulaC27H43NO6
  • Average mass477.633 Da
  • Monoisotopic mass477.309052 Da
  • ChemSpider ID23279367

  • 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,3R)-3-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-Cyan-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]-2-methylbutansäure [German] [ACD/IUPAC Name]
(2S,3R)-3-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]-2-methylbutanoic acid [ACD/IUPAC Name]
Acide (2S,3R)-3-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tétraméthyl-18-oxooxacyclooctadéca-4,6-dién-2-yl]-2-méthylbutanoïque [French] [ACD/IUPAC Name]
Oxacyclooctadeca-4,6-diene-2-propanoic acid, 7-cyano-8,16-dihydroxy-α,β,9,11,13,15-hexamethyl-18-oxo-, (αS,βR,2S,4E,6Z,8R,9S,11R,13S,15S,16S)- [ACD/Index Name]
(2S,3R)-3-((4E,6Z)-(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadeca-4,6-dien-2-yl)-2-methyl-butyric acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 690.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.7±6.0 kJ/mol
Flash Point: 371.1±31.5 °C
Index of Refraction: 1.522
Molar Refractivity: 130.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 110.40
ACD/KOC (pH 5.5): 511.58
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 8.06
Polar Surface Area: 128 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 429.2±5.0 cm3

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