ChemSpider 2D Image | (2'R,3R,4R,9'E,11'R,13'E,15'Z)-4,11'-Dihydroxy-2',4,9'-trimethyl-4'H,5H,12'H-spiro[1,2-dithiolane-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]icosa[1(20),9,13,15,17]pentaene]-4',5,12'-trione | C22H26N2O5S3

(2'R,3R,4R,9'E,11'R,13'E,15'Z)-4,11'-Dihydroxy-2',4,9'-trimethyl-4'H,5H,12'H-spiro[1,2-dithiolane-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]icosa[1(20),9,13,15,17]pentaene]-4',5,12'-trione

  • Molecular FormulaC22H26N2O5S3
  • Average mass494.647 Da
  • Monoisotopic mass494.100372 Da
  • ChemSpider ID23315273

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2'R,3R,4R,9'E,11'R,13'E,15'Z)-4,11'-Dihydroxy-2',4,9'-trimethyl-4'H,5H,12'H-spiro[1,2-dithiolane-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]icosa[1(20),9,13,15,17]pentaene]-4',5,12'-trione [ACD/IUPAC Name]
Spiro[1,2-dithiolane-3,6'-[19]thia[3,20]diazabicyclo[15.2.1]eicosa[1(20),9,13,15,17]pentaene]-4',5,12'-trione, 4,11'-dihydroxy-2',4,9'-trimethyl-, (2'R,3R,4R,9'E,11'R,13'E,15'Z)- [ACD/Index Name]
S-deoxyleinamycin

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.665
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 101.08
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.43
ACD/KOC (pH 7.4): 101.08
Polar Surface Area: 195 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 347.7±5.0 cm3

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