ChemSpider 2D Image | (1R,3aR,3bR,4aS,5aR,6aR,7aS,9R,11aR,12aR,13aS,13bS,14S,15aR)-3a,11a,14-Trihydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)-2,3,3a,4a,5,5a,6,6a,7a,9,10,11a,12a,13,13a,13b,14,15a-octadecahydr
o-5'H-spiro[cyclopenta[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazol]-15(1H)-one | C31H39NO10S

(1R,3aR,3bR,4aS,5aR,6aR,7aS,9R,11aR,12aR,13aS,13bS,14S,15aR)-3a,11a,14-Trihydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)-2,3,3a,4a,5,5a,6,6a,7a,9,10,11a,12a,13,13a,13b,14,15a-octadecahydr o-5'H-spiro[cyclopenta[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazol]-15(1H)-one

  • Molecular FormulaC31H39NO10S
  • Average mass617.707 Da
  • Monoisotopic mass617.229492 Da
  • ChemSpider ID35518549
  • defined stereocentres - 14 of 15 defined stereocentres


More details:






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

(1R,3aR,3bR,4aS,5aR,6aR,7aS,9R,11aR,12aR,13aS,13bS,14S,15aR)-3a,11a,14-Trihydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)-2,3,3a,4a,5,5a,6,6a,7a,9,10,11a,12a,13,13a,13b,14,15a-octadecahydr o-5'H-spiro[cyclopenta[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazol]-15(1H)-one [ACD/IUPAC Name]
Spiro[11H-cyclopent[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11,2'(5'H)-thiazol]-15(1H)-one, 1-(2,5-dihydro-5-oxo-3-furanyl)-2,3,3a,4a,5,5a,6,6a,7a,9,10,11a,12a,13,13a,13b,14,15a-oct adecahydro-3a,11a,14-trihydroxy-9,13a,15a-trimethyl-, (1R,3aR,3bR,4aS,5aR,6aR,7aS,9R,11aR,12aR,13aS,13bS,14S,15aR)- [ACD/Index Name]
Labriformin

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.809
Molar Refractivity: 147.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 14.85
ACD/KOC (pH 5.5): 234.18
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.19
ACD/KOC (pH 7.4): 255.25
Polar Surface Area: 182 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 78.9±7.0 dyne/cm
Molar Volume: 341.6±7.0 cm3

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