ChemSpider 2D Image | 14-(Hydroxymethyl)-3-(3-{[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0~1,12~.0~3 ,11~.0~4,9~]octadeca-4,6,8-triene-13,17-dione | C31H30N6O6S4

14-(Hydroxymethyl)-3-(3-{[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03 ,11.04,9]octadeca-4,6,8-triene-13,17-dione

  • Molecular FormulaC31H30N6O6S4
  • Average mass710.867 Da
  • Monoisotopic mass710.110962 Da
  • ChemSpider ID2592

More details:

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

14-(Hydroxymethyl)-3-(3-{[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03 ,11.04,9]octadeca-4,6,8-trien-13,17-dion [German] [ACD/IUPAC Name]
14-(Hydroxymethyl)-3-(3-{[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03 ,11.04,9]octadeca-4,6,8-triene-13,17-dione [ACD/IUPAC Name]
14-(Hydroxyméthyl)-3-(3-{[4-(hydroxyméthyl)-5,7-diméthyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]méthyl}-1H-indol-1-yl)-18-méthyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03 ,11.04,9]octadéca-4,6,8-triène-13,17-dione [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-3-(hydroxymethyl)-10b-[3-[[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-dia zabicyclo[2.2.2]oct-1-yl]methyl]-1H-indol-1-yl]-13-methyl- [ACD/Index Name]
(3S,5aR,10bS,11aS)-2,3,5a,6,10b,11-hexahydro-3-(hydroxymethyl)-10b-(3-[(1S,4S)-3-[[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl)methyl]-1H-indol-1-yl]-2-methyl-3,11a-epidithio-11aH-pyrazino[1,2:1,5]pyrrolo[2,3-b]indo
,5]pyrrolo[2,3-b]indole-1,4-dione
1403-36-7 [RN]
3-(hydroxymethyl)-10b-(3-{[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1
3-(hydroxymethyl)-10b-(3-{[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione
CHETOMIN

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

NCI60_002373 [DBID]
NSC289491 [DBID]

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: 1.889
Molar Refractivity: 183.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 341.20
ACD/KOC (pH 5.5): 2263.05
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.30
ACD/KOC (pH 7.4): 2263.74
Polar Surface Area: 240 Å2
Polarizability: 72.9±0.5 10-24cm3
Surface Tension: 91.6±7.0 dyne/cm
Molar Volume: 398.3±7.0 cm3

Click to predict properties on the Chemicalize site


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