ChemSpider 2D Image | S-Methyl 5-hydroxy-6-({(3bS,4aR)-6-[(5-hydroxy-6-methoxy-1H-indol-2-yl)carbonyl]-8-oxo-1,4,4a,5,6,8-hexahydrocyclopropa[c]pyrrolo[3,2-e]indol-2-yl}carbonyl)-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]i ndole-2-carbothioate | C35H29N5O8S

S-Methyl 5-hydroxy-6-({(3bS,4aR)-6-[(5-hydroxy-6-methoxy-1H-indol-2-yl)carbonyl]-8-oxo-1,4,4a,5,6,8-hexahydrocyclopropa[c]pyrrolo[3,2-e]indol-2-yl}carbonyl)-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]i ndole-2-carbothioate

  • Molecular FormulaC35H29N5O8S
  • Average mass679.698 Da
  • Monoisotopic mass679.173706 Da
  • ChemSpider ID4471709

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

5-Hydroxy-6-({(3bS,4aR)-6-[(5-hydroxy-6-méthoxy-1H-indol-2-yl)carbonyl]-8-oxo-1,4,4a,5,6,8-hexahydrocyclopropa[c]pyrrolo[3,2-e]indol-2-yl}carbonyl)-4-méthoxy-3,6,7,8-tétrahydropyrrolo[3,2-e]indole-2-c arbothioate de S-méthyle [French] [ACD/IUPAC Name]
Pyrrolo[3,2-e]indole-2-carbothioic acid, 6-[[(3bS,4aR)-1,4,4a,5,6,8-hexahydro-6-[(5-hydroxy-6-methoxy-1H-indol-2-yl)carbonyl]-8-oxocyclopropa[c]pyrrolo[3,2-e]indol-2-yl]carbonyl]-3,6,7,8-tetrahydro-5- hydroxy-4-methoxy-, S-methyl ester [ACD/Index Name]
S-Methyl 5-hydroxy-6-({(3bS,4aR)-6-[(5-hydroxy-6-methoxy-1H-indol-2-yl)carbonyl]-8-oxo-1,4,4a,5,6,8-hexahydrocyclopropa[c]pyrrolo[3,2-e]indol-2-yl}carbonyl)-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]i ndole-2-carbothioate [ACD/IUPAC Name]
S-Methyl-5-hydroxy-6-({(3bS,4aR)-6-[(5-hydroxy-6-methoxy-1H-indol-2-yl)carbonyl]-8-oxo-1,4,4a,5,6,8-hexahydrocyclopropa[c]pyrrolo[3,2-e]indol-2-yl}carbonyl)-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]i ndol-2-carbothioat [German] [ACD/IUPAC Name]
ent-( )-yatakemycin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1241094/

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

nchembio761-comp-1 [DBID]

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: 1.858
Molar Refractivity: 176.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -1.94
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.98
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.73
Polar Surface Area: 206 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 117.1±5.0 dyne/cm
Molar Volume: 392.9±5.0 cm3

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