ChemSpider 2D Image | (1S,2S,3S,11R,14S)-2-Hydroxy-3-[(1R,2S,3R,11S,14R)-2-hydroxy-14-isopropyl-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0~1,12~.0~3,11~.0~4,9~]octadeca-4,6,8-trien-3-yl]-14-isopr opyl-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0~1,12~.0~3,11~.0~4,9~]nonadeca-4,6,8-triene-13,18-dione | C34H36N6O6S5

(1S,2S,3S,11R,14S)-2-Hydroxy-3-[(1R,2S,3R,11S,14R)-2-hydroxy-14-isopropyl-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14-isopr opyl-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione

  • Molecular FormulaC34H36N6O6S5
  • Average mass785.011 Da
  • Monoisotopic mass784.130005 Da
  • ChemSpider ID8186065

  • 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-[(1R,2S,3R,11S,14R)-2-hydroxy-14-isopropyl-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14-isopr
 opyl-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-13,18-dion [German] [ACD/IUPAC Name]
(1S,2S,3S,11R,14S)-2-Hydroxy-3-[(1R,2S,3R,11S,14R)-2-hydroxy-14-isopropyl-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14-isopr
 opyl-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione [ACD/IUPAC Name]
(1S,2S,3S,11R,14S)-2-Hydroxy-3-[(1R,2S,3R,11S,14R)-2-hydroxy-14-isopropyl-18-méthyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadéca-4,6,8-trién-3-yl]-14-isopr
 opyl-19-méthyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadéca-4,6,8-triène-13,18-dione [French] [ACD/IUPAC Name]
4,12a-(Iminomethano)-12aH-[1,2,3,5]trithiazepino[5',4':1,5]pyrrolo[2,3-b]indole-5,13(4H)-dione, 6a,7,11b,12-tetrahydro-12-hydroxy-14-methyl-4-(1-methylethyl)-11b-[(3R,5aS,10bR,11S,11aR)-3,4,5a,6-tetra hydro-11-hydroxy-13-methyl-3-(1-methylethyl)-4,12-dioxo-3,11a-(iminomethano)-11aH-[1,2,4]dithiazino[4',3':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-, (4S,6aR,11bS,12S,12aS)- [ACD/Index Name]
leptosin K1

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: 1.859
Molar Refractivity: 203.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2668.02
ACD/KOC (pH 5.5): 9863.76
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2668.39
ACD/KOC (pH 7.4): 9865.14
Polar Surface Area: 272 Å2
Polarizability: 80.6±0.5 10-24cm3
Surface Tension: 110.2±5.0 dyne/cm
Molar Volume: 451.7±5.0 cm3

Click to predict properties on the Chemicalize site


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