ChemSpider 2D Image | (1S,3S,7R,10S,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione | C27H42N2O5S

(1S,3S,7R,10S,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

  • Molecular FormulaC27H42N2O5S
  • Average mass506.698 Da
  • Monoisotopic mass506.281433 Da
  • ChemSpider ID4949236
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1S,3S,7R,10S,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecan-5,9-dion [German] [ACD/IUPAC Name]
(1S,3S,7R,10S,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione [ACD/IUPAC Name]
(1S,3S,7R,10S,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentaméthyl-3-[(1E)-1-(2-méthyl-1,3-thiazol-4-yl)-1-propén-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadécane-5,9-dione [French] [ACD/IUPAC Name]
17-Oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (1S,3S,7R,10S,11S,12S,16R)- [ACD/Index Name]
(1S,3S,7R,10S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
Aza-epothilone B

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

BMS-247550 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 697.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 375.8±31.5 °C
Index of Refraction: 1.533
Molar Refractivity: 140.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.05
ACD/KOC (pH 5.5): 505.48
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.13
ACD/KOC (pH 7.4): 506.38
Polar Surface Area: 140 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 451.6±3.0 cm3

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