ChemSpider 2D Image | (1S,2S,3S,11R,14R)-2-Hydroxy-3-[(1S,2S,3S,11R,14R)-2-hydroxy-14,18-dimethyl-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]-14,20-dimethyl-1 5,16,17,18-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 | C30H28N6O6S6

(1S,2S,3S,11R,14R)-2-Hydroxy-3-[(1S,2S,3S,11R,14R)-2-hydroxy-14,18-dimethyl-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]-14,20-dimethyl-1 5,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione

  • Molecular FormulaC30H28N6O6S6
  • Average mass760.970 Da
  • Monoisotopic mass760.039429 Da
  • ChemSpider ID9702643

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2S,3S,11R,14R)-2-Hydroxy-3-[(1S,2S,3S,11R,14R)-2-hydroxy-14,18-dimethyl-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]-14,20-dimethyl-1 5,16,17,18-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,14R)-2-Hydroxy-3-[(1S,2S,3S,11R,14R)-2-hydroxy-14,18-dimethyl-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]-14,20-dimethyl-1 5,16,17,18-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,14R)-2-Hydroxy-3-[(1S,2S,3S,11R,14R)-2-hydroxy-14,18-diméthyl-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]-14,20-diméthyl-1 5,16,17,18-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-5,15-dimethyl-12b-[(3R,5aR,10bS,11S,11aS)-3,4,5a,6-tetrahydro-11-h ydroxy-3,13-dimethyl-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,13aS)- [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: 1.947
Molar Refractivity: 192.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 3
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 822.92
ACD/KOC (pH 5.5): 4250.07
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 823.04
ACD/KOC (pH 7.4): 4250.65
Polar Surface Area: 298 Å2
Polarizability: 76.5±0.5 10-24cm3
Surface Tension: 133.4±5.0 dyne/cm
Molar Volume: 400.1±5.0 cm3

Click to predict properties on the Chemicalize site


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