ChemSpider 2D Image | (11R,11'R,14R,14'R)-14,14'-Bis(hydroxymethyl)-18,18'-dimethyl-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0~1,12~.0~3,11~.0~4,9~]octadecane)-4,4',6,6',8,8'-hexaene-13,13',17,17'-tetrone | C30H28N6O6S4

(11R,11'R,14R,14'R)-14,14'-Bis(hydroxymethyl)-18,18'-dimethyl-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadecane)-4,4',6,6',8,8'-hexaene-13,13',17,17'-tetrone

  • Molecular FormulaC30H28N6O6S4
  • Average mass696.840 Da
  • Monoisotopic mass696.095337 Da
  • ChemSpider ID9738623

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(11R,11'R,14R,14'R)-14,14'-Bis(hydroxymethyl)-18,18'-dimethyl-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadecan)-4,4',6,6',8,8'-hexaen-13,13',17,17'-tetron [German] [ACD/IUPAC Name]
(11R,11'R,14R,14'R)-14,14'-Bis(hydroxymethyl)-18,18'-dimethyl-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadecane)-4,4',6,6',8,8'-hexaene-13,13',17,17'-tetrone [ACD/IUPAC Name]
(11R,11'R,14R,14'R)-14,14'-Bis(hydroxyméthyl)-18,18'-diméthyl-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadécane)-4,4',6,6',8,8'-hexaène-13,13',17,17'-tétrone [French] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.930
Molar Refractivity: 176.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.02
ACD/KOC (pH 5.5): 604.99
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.05
ACD/KOC (pH 7.4): 605.24
Polar Surface Area: 247 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 131.8±5.0 dyne/cm
Molar Volume: 371.6±5.0 cm3

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