ChemSpider 2D Image | 75G3NMU1TS | C28H40N2O9


  • Molecular FormulaC28H40N2O9
  • Average mass548.625 Da
  • Monoisotopic mass548.273376 Da
  • ChemSpider ID14246
  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3S,6S,7R,8R)-3-[(3-Formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate [ACD/IUPAC Name]
(2R,3S,6S,7R,8R)-3-[(3-Formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
116095-18-2 [RN]
211-380-4 [EINECS]
3-Méthylbutanoate de (2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-diméthyl-4,9-dioxo-1,5-dioxonan-7-yle [French] [ACD/IUPAC Name]
642-15-9 [RN]
Antimycin A
Antimycin A1
Isovaleric Acid 8-Ester with 3-Formamide-N-(7-hexyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)salicylamide

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

AIDS032154 [DBID]
AIDS-032154 [DBID]
Caswell No. 052B [DBID]
EPA Pesticide Chemical Code 006314 [DBID]
HSDB 6417 [DBID]
ZINC05224254 [DBID]
  • Miscellaneous
    • Chemical Class:

      A nine-membered bis-lactone having methyl substituents at the 2- and 6-positions, an n-hexyl substituent at the 8-position, an acyloxy substituent at the 7-position and an aroylamido substituent at th e 3-position. It is produced by <ital>Streptomyces</ital> bacteria and has found commercial use as a fish poison. ChEBI CHEBI:22584

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 757.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 412.1±32.9 °C
Index of Refraction: 1.545
Molar Refractivity: 141.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1456.40
ACD/KOC (pH 5.5): 6375.94
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 795.08
ACD/KOC (pH 7.4): 3480.79
Polar Surface Area: 157 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 447.2±5.0 cm3

Click to predict properties on the Chemicalize site

Feedback Form