ChemSpider 2D Image | (1S,1'S,2S,2'S,3R,3'S,11R,11'R,14S,14'S)-2,2'-Dihydroxy-14,14'-bis(hydroxymethyl)-19,19'-dimethyl-3,3'-bi(15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0~1,12~.0~3,11~.0~4,9~]nonadecane)-4,4',6,6' ,8,8'-hexaene-13,13',18,18'-tetrone | C30H28N6O8S6

(1S,1'S,2S,2'S,3R,3'S,11R,11'R,14S,14'S)-2,2'-Dihydroxy-14,14'-bis(hydroxymethyl)-19,19'-dimethyl-3,3'-bi(15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadecane)-4,4',6,6' ,8,8'-hexaene-13,13',18,18'-tetrone

  • Molecular FormulaC30H28N6O8S6
  • Average mass792.969 Da
  • Monoisotopic mass792.029297 Da
  • ChemSpider ID28530591

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1S,1'S,2S,2'S,3R,3'S,11R,11'R,14S,14'S)-2,2'-Dihydroxy-14,14'-bis(hydroxymethyl)-19,19'-dimethyl-3,3'-bi(15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadecan)-4,4',6,6', 8,8'-hexaen-13,13',18,18'-tetron [German] [ACD/IUPAC Name]
(1S,1'S,2S,2'S,3R,3'S,11R,11'R,14S,14'S)-2,2'-Dihydroxy-14,14'-bis(hydroxymethyl)-19,19'-dimethyl-3,3'-bi(15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadecane)-4,4',6,6' ,8,8'-hexaene-13,13',18,18'-tetrone [ACD/IUPAC Name]
(1S,1'S,2S,2'S,3R,3'S,11R,11'R,14S,14'S)-2,2'-Dihydroxy-14,14'-bis(hydroxyméthyl)-19,19'-diméthyl-3,3'-bi(15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadécane)-4,4',6,6' ,8,8'-hexaène-13,13',18,18'-tétrone [French] [ACD/IUPAC Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.990
Molar Refractivity: 196.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.45
ACD/KOC (pH 5.5): 235.29
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.45
ACD/KOC (pH 7.4): 235.30
Polar Surface Area: 338 Å2
Polarizability: 77.7±0.5 10-24cm3
Surface Tension: 155.9±5.0 dyne/cm
Molar Volume: 394.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement