ChemSpider 2D Image | (2S,3S,11R,14R)-2-Hydroxy-3-[(2S,3R,11S,14R)-2-hydroxy-14-(hydroxymethyl)-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 | C32H32N6O7S6

(2S,3S,11R,14R)-2-Hydroxy-3-[(2S,3R,11S,14R)-2-hydroxy-14-(hydroxymethyl)-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 FormulaC32H32N6O7S6
  • Average mass805.023 Da
  • Monoisotopic mass804.065674 Da
  • ChemSpider ID8525869

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(2S,3S,11R,14R)-2-Hydroxy-3-[(2S,3R,11S,14R)-2-hydroxy-14-(hydroxymethyl)-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]
(2S,3S,11R,14R)-2-Hydroxy-3-[(2S,3R,11S,14R)-2-hydroxy-14-(hydroxymethyl)-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]
(2S,3S,11R,14R)-2-Hydroxy-3-[(2S,3R,11S,14R)-2-hydroxy-14-(hydroxyméthyl)-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)-3,4,5a,6-tetrah ydro-11-hydroxy-3-(hydroxymethyl)-13-methyl-4,12-dioxo-3,11a-(iminomethano)-11aH-[1,2,4]dithiazino[4',3':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-, (5R,7aR,12bS,13S)- [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.924
Molar Refractivity: 203.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 4
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1128.58
ACD/KOC (pH 5.5): 5324.90
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1128.65
ACD/KOC (pH 7.4): 5325.22
Polar Surface Area: 318 Å2
Polarizability: 80.7±0.5 10-24cm3
Surface Tension: 131.2±5.0 dyne/cm
Molar Volume: 429.9±5.0 cm3

Click to predict properties on the Chemicalize site


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