ChemSpider 2D Image | Antillatoxin | C28H45N3O5

Antillatoxin

  • Molecular FormulaC28H45N3O5
  • Average mass503.674 Da
  • Monoisotopic mass503.335907 Da
  • ChemSpider ID8227389

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(4R,5R)-Antillatoxin
(6S,9S,14R,15R)-6-Isopropyl-7,9,14-trimethyl-13-methylen-15-[(2E,4E)-4,6,6-trimethyl-2,4-heptadien-2-yl]-1-oxa-4,7,10-triazacyclopentadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(6S,9S,14R,15R)-6-Isopropyl-7,9,14-trimethyl-13-methylene-15-[(2E,4E)-4,6,6-trimethyl-2,4-heptadien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(6S,9S,14R,15R)-6-Isopropyl-7,9,14-triméthyl-13-méthylène-15-[(2E,4E)-4,6,6-triméthyl-2,4-heptadién-2-yl]-1-oxa-4,7,10-triazacyclopentadécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone, 7,9,14-trimethyl-13-methylene-6-(1-methylethyl)-15-[(1E,3E)-1,3,5,5-tetramethyl-1,3-hexadien-1-yl]-, (6S,9S,14R,15R)- [ACD/Index Name]
Antillatoxin [Wiki]
(6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-(propan-2-yl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464946/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 740.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 401.4±32.9 °C
Index of Refraction: 1.518
Molar Refractivity: 141.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.94
ACD/KOC (pH 5.5): 843.53
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.94
ACD/KOC (pH 7.4): 843.53
Polar Surface Area: 105 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 467.8±5.0 cm3

Click to predict properties on the Chemicalize site


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