ChemSpider 2D Image | (1S,2S,3S,11R,14S)-2-Hydroxy-3-[(1S,2S,3R,11R,14S)-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 -(hydroxymethyl)-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 | C30H28N6O8S5

(1S,2S,3S,11R,14S)-2-Hydroxy-3-[(1S,2S,3R,11R,14S)-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 -(hydroxymethyl)-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 FormulaC30H28N6O8S5
  • Average mass760.904 Da
  • Monoisotopic mass760.057190 Da
  • ChemSpider ID28511339

  • defined stereocentres - 9 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-[(1S,2S,3R,11R,14S)-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 
-(hydroxymethyl)-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-[(1S,2S,3R,11R,14S)-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 
-(hydroxymethyl)-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-[(1S,2S,3R,11R,14S)-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 
-(hydroxyméthyl)-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-4-(hydroxymethyl)-14-methyl-11b-[(3S,5aR,10bR,11S,11aS)-3,4,5a,6-tetra hydro-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]-, (4S,6aR,11bS,12S,12aS)- [ACD/Index Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.981
Molar Refractivity: 187.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.50
ACD/KOC (pH 5.5): 333.24
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.50
ACD/KOC (pH 7.4): 333.26
Polar Surface Area: 313 Å2
Polarizability: 74.5±0.5 10-24cm3
Surface Tension: 154.0±5.0 dyne/cm
Molar Volume: 380.8±5.0 cm3

Click to predict properties on the Chemicalize site


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