ChemSpider 2D Image | (4S,7R,8S,9S,15Z,18S)-4,8-Dihydroxy-5,5,7,9,11-pentamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclooctadec-15-ene-2,6-dione | C29H45NO5S

(4S,7R,8S,9S,15Z,18S)-4,8-Dihydroxy-5,5,7,9,11-pentamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclooctadec-15-ene-2,6-dione

  • Molecular FormulaC29H45NO5S
  • Average mass519.736 Da
  • Monoisotopic mass519.301819 Da
  • ChemSpider ID9299291

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(4S,7R,8S,9S,15Z,18S)-4,8-Dihydroxy-5,5,7,9,11-pentamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclooctadec-15-en-2,6-dion [German] [ACD/IUPAC Name]
(4S,7R,8S,9S,15Z,18S)-4,8-Dihydroxy-5,5,7,9,11-pentamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclooctadec-15-ene-2,6-dione [ACD/IUPAC Name]
(4S,7R,8S,9S,15Z,18S)-4,8-Dihydroxy-5,5,7,9,11-pentaméthyl-18-[(1E)-1-(2-méthyl-1,3-thiazol-4-yl)-1-propén-2-yl]oxacyclooctadéc-15-ène-2,6-dione [French] [ACD/IUPAC Name]
Oxacyclooctadec-15-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,11-pentamethyl-18-[(E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (4S,7R,8S,9S,15Z,18S)- [ACD/Index Name]
(4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9,11-pentamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]oxacyclooctadec-15-ene-2,6-dione
epothilone I2
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL460864/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 681.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 365.7±31.5 °C
Index of Refraction: 1.514
Molar Refractivity: 147.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3509.92
ACD/KOC (pH 5.5): 11999.81
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3513.93
ACD/KOC (pH 7.4): 12013.52
Polar Surface Area: 125 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 490.8±3.0 cm3

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