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-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.0~1,12~.0~3,11~.0~4,9~]icosa-4,6,8-triene-13,19-dione | C34H36N6O6S6

(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-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione

  • Molecular FormulaC34H36N6O6S6
  • Average mass817.076 Da
  • Monoisotopic mass816.102051 Da
  • ChemSpider ID8254671

  • 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-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-trien-13,19-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-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-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-20-méthyl-15,16,17,18-tétrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triène-13,19-dione [French] [ACD/IUPAC Name]
5,13a-(Iminomethano)-13aH-[1,2,3,4,6]tetrathiazocino[6',5':1,5]pyrrolo[2,3-b]indole-6,14(5H)-dione, 7a,8,12b,13-tetrahydro-13-hydroxy-15-methyl-5-(1-methylethyl)-12b-[(3R,5aS,10bR,11S,11aR)-3,4,5a,6-t etrahydro-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]-, (5S,7aR,12bS,13S,13aS)- [ACD/Index Name]
leptosin K2

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: 1.870
Molar Refractivity: 211.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12564.29
ACD/KOC (pH 5.5): 29904.24
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12565.86
ACD/KOC (pH 7.4): 29907.99
Polar Surface Area: 298 Å2
Polarizability: 83.8±0.5 10-24cm3
Surface Tension: 112.6±5.0 dyne/cm
Molar Volume: 465.4±5.0 cm3

Click to predict properties on the Chemicalize site


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