ChemSpider 2D Image | (1S,1'S,2S,2'S,3S,3'S,11R,11'R,14R,14'R)-2,2'-Dihydroxy-14-[(1R)-1-hydroxyethyl]-14'-[(1S)-1-hydroxyethyl]-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 | C32H32N6O8S4

(1S,1'S,2S,2'S,3S,3'S,11R,11'R,14R,14'R)-2,2'-Dihydroxy-14-[(1R)-1-hydroxyethyl]-14'-[(1S)-1-hydroxyethyl]-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 FormulaC32H32N6O8S4
  • Average mass756.892 Da
  • Monoisotopic mass756.116455 Da
  • ChemSpider ID8780509

  • defined stereocentres - 10 of 12 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,14R,14'R)-2,2'-Dihydroxy-14-[(1R)-1-hydroxyethyl]-14'-[(1S)-1-hydroxyethyl]-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]
(1S,1'S,2S,2'S,3S,3'S,11R,11'R,14R,14'R)-2,2'-Dihydroxy-14-[(1R)-1-hydroxyethyl]-14'-[(1S)-1-hydroxyethyl]-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]
(1S,1'S,2S,2'S,3S,3'S,11R,11'R,14R,14'R)-2,2'-Dihydroxy-14-[(1R)-1-hydroxyéthyl]-14'-[(1S)-1-hydroxyéthyl]-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: 1.920
Molar Refractivity: 189.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.63
ACD/KOC (pH 5.5): 1371.53
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.65
ACD/KOC (pH 7.4): 1371.63
Polar Surface Area: 287 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 135.1±5.0 dyne/cm
Molar Volume: 400.4±5.0 cm3

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