ChemSpider 2D Image | (2'S,3R,4R,9'E,11'R,13'Z,15'E)-4,11'-Dihydroxy-2',4,9'-trimethyl-4',5,12'-trioxospiro[1,2-dithiolan-2-ium-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]icosa[1(20),9,13,15,17]pentaen]-2-olate | C22H26N2O6S3

(2'S,3R,4R,9'E,11'R,13'Z,15'E)-4,11'-Dihydroxy-2',4,9'-trimethyl-4',5,12'-trioxospiro[1,2-dithiolan-2-ium-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]icosa[1(20),9,13,15,17]pentaen]-2-olate

  • Molecular FormulaC22H26N2O6S3
  • Average mass510.647 Da
  • Monoisotopic mass510.095306 Da
  • ChemSpider ID58139449

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2'S,3R,4R,9'E,11'R,13'Z,15'E)-4,11'-Dihydroxy-2',4,9'-trimethyl-4',5,12'-trioxospiro[1,2-dithiolan-2-ium-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]icosa[1(20),9,13,15,17]pentaen]-2-olate [ACD/IUPAC Name]
Spiro[1,2-dithiolanium-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]eicosa[1(20),9,13,15,17]pentaene], 2,4,11'-trihydroxy-2',4,9'-trimethyl-4',5,12'-trioxo-, inner salt, (2'S,3R,4R,9'E,11'R,13'Z,15'E)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 193 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 82.2±5.0 dyne/cm
Molar Volume: 343.9±5.0 cm3

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