ChemSpider 2D Image | (1S,3S,11R,14S)-14-(Hydroxymethyl)-3-(3-{[(2S,5S)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxo-2-piperazinyl]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 | C33H36N6O6S4

(1S,3S,11R,14S)-14-(Hydroxymethyl)-3-(3-{[(2S,5S)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxo-2-piperazinyl]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 FormulaC33H36N6O6S4
  • Average mass740.935 Da
  • Monoisotopic mass740.157898 Da
  • ChemSpider ID23326598

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3S,11R,14S)-14-(Hydroxymethyl)-3-(3-{[(2S,5S)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxo-2-piperazinyl]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]
(1S,3S,11R,14S)-14-(Hydroxymethyl)-3-(3-{[(2S,5S)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxo-2-piperazinyl]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]
(1S,3S,11R,14S)-14-(Hydroxyméthyl)-3-(3-{[(2S,5S)-5-(hydroxyméthyl)-1,4-diméthyl-2,5-bis(méthylsulfanyl)-3,6-dioxo-2-pipérazinyl]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-[[(2S,5S)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylthio)- 3,6-dioxo-2-piperazinyl]methyl]-1H-indol-1-yl]-13-methyl-, (3S,5aR,10bS,11aS)- [ACD/Index Name]
(3S,5aR,10bS,11aS)-3-(hydroxymethyl)-10b-(3-{[(2S,5S)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-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
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-[[(2S,5S)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylthio)-3,6-dioxo-2-piperazinyl]methyl]-1H-indol-1-yl]-13-methyl-, (3S,5aR,10bS,11aS)-
chaetocochin C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.799
Molar Refractivity: 195.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 322.63
ACD/KOC (pH 5.5): 2174.17
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 322.74
ACD/KOC (pH 7.4): 2174.89
Polar Surface Area: 240 Å2
Polarizability: 77.4±0.5 10-24cm3
Surface Tension: 75.9±7.0 dyne/cm
Molar Volume: 457.1±7.0 cm3

Click to predict properties on the Chemicalize site


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