ChemSpider 2D Image | SCH-52900 | C31H30N6O7S4

SCH-52900

  • Molecular FormulaC31H30N6O7S4
  • Average mass726.866 Da
  • Monoisotopic mass726.105896 Da
  • ChemSpider ID24720604
  • defined stereocentres - 10 of 11 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'R)-2,2'-Dihydroxy-14-(1-hydroxyethyl)-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-13,13',17,17'-tetron [German] [ACD/IUPAC Name]
(1S,1'S,2S,2'S,3S,3'S,11R,11'R,14S,14'R)-2,2'-Dihydroxy-14-(1-hydroxyethyl)-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'R)-2,2'-Dihydroxy-14-(1-hydroxyéthyl)-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]
3,11a-(Iminomethano)-11aH-[1,2,4]dithiazino[4',3':1,5]pyrrolo[2,3-b]indole-4,12(3H)-dione, 5a,6,10b,11-tetrahydro-11-hydroxy-3-(1-hydroxyethyl)-13-methyl-10b-[(3R,5aR,10bS,11S,11aS)-3,4,5a,6-tetrahydr o-11-hydroxy-3,13-dimethyl-4,12-dioxo-3,11a-(iminomethano)-11aH-[1,2,4]dithiazino[4',3':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-, (3S,5aR,10bS,11S,11aS)- [ACD/Index Name]
SCH-52900

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.923
Molar Refractivity: 183.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 283.54
ACD/KOC (pH 5.5): 1981.05
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 283.57
ACD/KOC (pH 7.4): 1981.23
Polar Surface Area: 267 Å2
Polarizability: 72.5±0.5 10-24cm3
Surface Tension: 131.8±5.0 dyne/cm
Molar Volume: 386.6±5.0 cm3

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