ChemSpider 2D Image | (4S,7R,8S,9S,13R,14R)-4,8,13-Trihydroxy-14-[2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)butyl]-5,5,7,9-tetramethyloxacyclotetradecane-2,6-dione | C26H43NO7S

(4S,7R,8S,9S,13R,14R)-4,8,13-Trihydroxy-14-[2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)butyl]-5,5,7,9-tetramethyloxacyclotetradecane-2,6-dione

  • Molecular FormulaC26H43NO7S
  • Average mass513.687 Da
  • Monoisotopic mass513.276001 Da
  • ChemSpider ID23189182

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(4S,7R,8S,9S,13R,14R)-4,8,13-Trihydroxy-14-[2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)butyl]-5,5,7,9-tetramethyloxacyclotetradecan-2,6-dion [German] [ACD/IUPAC Name]
(4S,7R,8S,9S,13R,14R)-4,8,13-Trihydroxy-14-[2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)butyl]-5,5,7,9-tetramethyloxacyclotetradecane-2,6-dione [ACD/IUPAC Name]
(4S,7R,8S,9S,13R,14R)-4,8,13-Trihydroxy-14-[2-hydroxy-3-méthyl-4-(2-méthyl-1,3-thiazol-4-yl)butyl]-5,5,7,9-tétraméthyloxacyclotétradécane-2,6-dione [French] [ACD/IUPAC Name]
Oxacyclotetradecane-2,6-dione, 4,8,13-trihydroxy-14-[2-hydroxy-3-methyl-4-(2-methyl-4-thiazolyl)butyl]-5,5,7,9-tetramethyl-, (4S,7R,8S,9S,13R,14R)- [ACD/Index Name]
(4S,7R,8S,9S,13R,14R)-4,8,13-Trihydroxy-14-[2-hydroxy-3-methyl-4-(2-methyl-thiazol-4-yl)-butyl]-5,5,7,9-tetramethyl-oxacyclotetradecane-2,6-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL318602/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 717.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 387.9±32.9 °C
Index of Refraction: 1.520
Molar Refractivity: 135.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.78
ACD/KOC (pH 5.5): 315.03
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.97
ACD/KOC (pH 7.4): 317.75
Polar Surface Area: 165 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 446.8±3.0 cm3

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