ChemSpider 2D Image | (1S,2S,3S,11R,14S)-2-Hydroxy-3-[(3S,5aS,10bR,11S,11aS)-11-hydroxy-3-(hydroxymethyl)-2-methyl-3,11a-bis(methylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]ind ol-10b-yl]-14-isopropyl-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 | C34H38N6O7S4

(1S,2S,3S,11R,14S)-2-Hydroxy-3-[(3S,5aS,10bR,11S,11aS)-11-hydroxy-3-(hydroxymethyl)-2-methyl-3,11a-bis(methylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]ind ol-10b-yl]-14-isopropyl-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 FormulaC34H38N6O7S4
  • Average mass770.961 Da
  • Monoisotopic mass770.168457 Da
  • ChemSpider ID8185985

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2S,3S,11R,14S)-2-Hydroxy-3-[(3S,5aS,10bR,11S,11aS)-11-hydroxy-3-(hydroxymethyl)-2-methyl-3,11a-bis(methylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]ind ;ol-10b-yl]-14-isopropyl-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,2S,3S,11R,14S)-2-Hydroxy-3-[(3S,5aS,10bR,11S,11aS)-11-hydroxy-3-(hydroxymethyl)-2-methyl-3,11a-bis(methylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]ind ;ol-10b-yl]-14-isopropyl-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,2S,3S,11R,14S)-2-Hydroxy-3-[(3S,5aS,10bR,11S,11aS)-11-hydroxy-3-(hydroxyméthyl)-2-méthyl-3,11a-bis(méthylsulfanyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]ind ;ol-10b-yl]-14-isopropyl-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-11-hydroxy-13-methyl-3-(1-methylethyl)-10b-[(3S,5aS,10bR,11S,11aS)-1,2,3,4,5a,6,11,11a -octahydro-11-hydroxy-3-(hydroxymethyl)-2-methyl-3,11a-bis(methylthio)-1,4-dioxo-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yl]-, (3S,5aR,10bS,11S,11aS)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.829
Molar Refractivity: 198.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 623.24
ACD/KOC (pH 5.5): 3481.22
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 623.26
ACD/KOC (pH 7.4): 3481.31
Polar Surface Area: 267 Å2
Polarizability: 78.9±0.5 10-24cm3
Surface Tension: 107.4±5.0 dyne/cm
Molar Volume: 453.4±5.0 cm3

Click to predict properties on the Chemicalize site


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