ChemSpider 2D Image | Sagopilone | C30H41NO6S

Sagopilone

  • Molecular FormulaC30H41NO6S
  • Average mass543.715 Da
  • Monoisotopic mass543.265442 Da
  • ChemSpider ID9459163
  • defined stereocentres - 7 of 7 defined stereocentres


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

(1S,3S,7S,10R,11S,12S,16R)-10-Allyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecan-5,9-dion [German] [ACD/IUPAC Name]
(1S,3S,7S,10R,11S,12S,16R)-10-Allyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione [ACD/IUPAC Name]
(1S,3S,7S,10R,11S,12S,16R)-10-Allyl-7,11-dihydroxy-8,8,12,16-tétraméthyl-3-(2-méthyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadécane-5,9-dione [French] [ACD/IUPAC Name]
305841-29-6 [RN]
4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-5-benzothiazolyl)-10-(2-propen-1-yl)-, (1S,3S,7S,10R,11S,12S,16R)- [ACD/Index Name]
8657
KY72JU32FO
Sagopilone [USAN]
(1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,9,9-tetramethyl-14-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione
(1R,5S,6S,7R,10S,14S,16S)-7-allyl-6,10-dihydroxy-1,5,9,9-tetramethyl-14-(2-methyl-1,3-benzothiazol-5-yl)-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DE-03757 [DBID]
ZK 219477 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 711.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 384.3±32.9 °C
Index of Refraction: 1.549
Molar Refractivity: 149.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 419.90
ACD/KOC (pH 5.5): 2625.70
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 419.94
ACD/KOC (pH 7.4): 2625.91
Polar Surface Area: 137 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 471.3±3.0 cm3

Click to predict properties on the Chemicalize site






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