ChemSpider 2D Image | (1R,3S,11R,14R)-14-(Hydroxymethyl)-3-(3-{[(1R,5R)-5-(hydroxymethyl)-6,8-dimethyl-7,9-dioxo-2,3,4-trithia-6,8-diazabicyclo[3.2.2]non-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazape ntacyclo[12.2.2.0~1,12~.0~3,11~.0~4,9~]octadeca-4,6,8-triene-13,17-dione | C31H30N6O6S5

(1R,3S,11R,14R)-14-(Hydroxymethyl)-3-(3-{[(1R,5R)-5-(hydroxymethyl)-6,8-dimethyl-7,9-dioxo-2,3,4-trithia-6,8-diazabicyclo[3.2.2]non-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazape ntacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

  • Molecular FormulaC31H30N6O6S5
  • Average mass742.932 Da
  • Monoisotopic mass742.083008 Da
  • ChemSpider ID78441759

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3S,11R,14R)-14-(Hydroxymethyl)-3-(3-{[(1R,5R)-5-(hydroxymethyl)-6,8-dimethyl-7,9-dioxo-2,3,4-trithia-6,8-diazabicyclo[3.2.2]non-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazape ;ntacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-13,17-dion [German] [ACD/IUPAC Name]
(1R,3S,11R,14R)-14-(Hydroxymethyl)-3-(3-{[(1R,5R)-5-(hydroxymethyl)-6,8-dimethyl-7,9-dioxo-2,3,4-trithia-6,8-diazabicyclo[3.2.2]non-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazape ;ntacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione [ACD/IUPAC Name]
(1R,3S,11R,14R)-14-(Hydroxyméthyl)-3-(3-{[(1R,5R)-5-(hydroxyméthyl)-6,8-diméthyl-7,9-dioxo-2,3,4-trithia-6,8-diazabicyclo[3.2.2]non-1-yl]méthyl}-1H-indol-1-yl)-18-méthyl-15,16-dithia-10,12,18-triazape ;ntacyclo[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-[[(1R,5R)-5-(hydroxymethyl)-6,8-dimethyl-7,9-dioxo-2,3,4-trit hia-6,8-diazabicyclo[3.2.2]non-1-yl]methyl]-1H-indol-1-yl]-13-methyl-, (3R,5aR,10bS,11aR)- [ACD/Index Name]
Chetomin D

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: 1.897
Molar Refractivity: 191.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.12
ACD/KOC (pH 5.5): 1251.39
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.17
ACD/KOC (pH 7.4): 1251.77
Polar Surface Area: 265 Å2
Polarizability: 75.9±0.5 10-24cm3
Surface Tension: 93.0±7.0 dyne/cm
Molar Volume: 412.7±7.0 cm3

Click to predict properties on the Chemicalize site


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