ChemSpider 2D Image | (1S,3S,7S,10R,11S,12S,16R)-3-[(1E)-1-(1,3-Benzothiazol-2-yl)-1-propen-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione | C30H41NO6S

(1S,3S,7S,10R,11S,12S,16R)-3-[(1E)-1-(1,3-Benzothiazol-2-yl)-1-propen-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

  • Molecular FormulaC30H41NO6S
  • Average mass543.715 Da
  • Monoisotopic mass543.265442 Da
  • ChemSpider ID17271318

  • 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,7S,10R,11S,12S,16R)-3-[(1E)-1-(1,3-Benzothiazol-2-yl)-1-propen-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecan-5,9-dion [German] [ACD/IUPAC Name]
(1S,3S,7S,10R,11S,12S,16R)-3-[(1E)-1-(1,3-Benzothiazol-2-yl)-1-propen-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione [ACD/IUPAC Name]
(1S,3S,7S,10R,11S,12S,16R)-3-[(1E)-1-(1,3-Benzothiazol-2-yl)-1-propén-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentaméthyl-4,17-dioxabicyclo[14.1.0]heptadécane-5,9-dione [French] [ACD/IUPAC Name]
4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione, 3-[(E)-2-(2-benzothiazolyl)-1-methylethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-, (1S,3S,7S,10R,11S,12S,16R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 726.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 392.9±35.7 °C
Index of Refraction: 1.566
Molar Refractivity: 151.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 915.50
ACD/KOC (pH 5.5): 4587.22
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 915.53
ACD/KOC (pH 7.4): 4587.39
Polar Surface Area: 137 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 464.4±3.0 cm3

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