ChemSpider 2D Image | S-[5-Hydroxy-6-({(1aR,8bS)-3-[(6-hydroxy-5-methoxy-1H-indol-2-yl)carbonyl]-5-oxo-1,1a,2,3,5,6-hexahydrocyclopenta[e]cyclopropa[c]indol-7-yl}carbonyl)-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2- yl] ethanethioate | C36H30N4O8S

S-[5-Hydroxy-6-({(1aR,8bS)-3-[(6-hydroxy-5-methoxy-1H-indol-2-yl)carbonyl]-5-oxo-1,1a,2,3,5,6-hexahydrocyclopenta[e]cyclopropa[c]indol-7-yl}carbonyl)-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2- yl] ethanethioate

  • Molecular FormulaC36H30N4O8S
  • Average mass678.710 Da
  • Monoisotopic mass678.178406 Da
  • ChemSpider ID59701000

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Éthanethioate de S-[5-hydroxy-6-({(1aR,8bS)-3-[(6-hydroxy-5-méthoxy-1H-indol-2-yl)carbonyl]-5-oxo-1,1a,2,3,5,6-hexahydrocyclopenta[e]cyclopropa[c]indol-7-yl}carbonyl)-4-méthoxy-3,6,7,8-tétrahydropyrro lo[3,2-e]indol-2-yle] [French] [ACD/IUPAC Name]
Ethanethioic acid, S-[6-[[(1aR,8bS)-1,1a,2,3,5,6-hexahydro-3-[(6-hydroxy-5-methoxy-1H-indol-2-yl)carbonyl]-5-oxocyclopenta[e]cycloprop[c]indol-7-yl]carbonyl]-3,6,7,8-tetrahydro-5-hydroxy-4-methoxypyrr olo[3,2-e]indol-2-yl] ester [ACD/Index Name]
S-[5-Hydroxy-6-({(1aR,8bS)-3-[(6-hydroxy-5-methoxy-1H-indol-2-yl)carbonyl]-5-oxo-1,1a,2,3,5,6-hexahydrocyclopenta[e]cyclopropa[c]indol-7-yl}carbonyl)-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2- yl] ethanethioate [ACD/IUPAC Name]
S-[5-Hydroxy-6-({(1aR,8bS)-3-[(6-hydroxy-5-methoxy-1H-indol-2-yl)carbonyl]-5-oxo-1,1a,2,3,5,6-hexahydrocyclopenta[e]cyclopropa[c]indol-7-yl}carbonyl)-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2- yl]-ethanthioat [German] [ACD/IUPAC Name]
Yatakemycin

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: 1.838
Molar Refractivity: 178.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.03
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 56.07
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 7.4): 52.47
Polar Surface Area: 191 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 106.5±5.0 dyne/cm
Molar Volume: 403.4±5.0 cm3

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