ChemSpider 2D Image | (1S,1'S,2S,2'S,3S,3'S,11R,11'R,14S,14'S)-14-Ethyl-2,2'-dihydroxy-14',18,18'-trimethyl-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 | C31H30N6O6S4

(1S,1'S,2S,2'S,3S,3'S,11R,11'R,14S,14'S)-14-Ethyl-2,2'-dihydroxy-14',18,18'-trimethyl-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 FormulaC31H30N6O6S4
  • Average mass710.867 Da
  • Monoisotopic mass710.110962 Da
  • ChemSpider ID8922695

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,1'S,2S,2'S,3S,3'S,11R,11'R,14S,14'S)-14-Ethyl-2,2'-dihydroxy-14',18,18'-trimethyl-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-13,1 3',17,17'-tetron [German] [ACD/IUPAC Name]
(1S,1'S,2S,2'S,3S,3'S,11R,11'R,14S,14'S)-14-Ethyl-2,2'-dihydroxy-14',18,18'-trimethyl-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]
(1S,1'S,2S,2'S,3S,3'S,11R,11'R,14S,14'S)-14-Éthyl-2,2'-dihydroxy-14',18,18'-triméthyl-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: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.904
Molar Refractivity: 181.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1038.90
ACD/KOC (pH 5.5): 5021.60
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1039.05
ACD/KOC (pH 7.4): 5022.33
Polar Surface Area: 247 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 123.0±5.0 dyne/cm
Molar Volume: 388.8±5.0 cm3

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