Found 1 result

Search term: CMAAJKFJPMUHEN-ZTALTGERSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 6,9-epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-7-carboxylic acid, 2,13-bis[(butylthio)methyl]-6,7,8,9,16,17-hexahydro-7-hydroxy-6-methyl-15-oxo-, methyl ester, (6S,7R,9R)- | C37H41N3O5S2

6,9-epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-7-carboxylic acid, 2,13-bis[(butylthio)methyl]-6,7,8,9,16,17-hexahydro-7-hydroxy-6-methyl-15-oxo-, methyl ester, (6S,7R,9R)-

  • Molecular FormulaC37H41N3O5S2
  • Average mass671.869 Da
  • Monoisotopic mass671.248779 Da
  • ChemSpider ID8779868

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(15S,16R,18R)-10,23-Bis[(butylsulfanyl)méthyl]-16-hydroxy-15-méthyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nona ène-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
6,9-Epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-7-carboxylic acid, 2,13-bis[(butylthio)methyl]-6,7,8,9,16,17-hexahydro-7-hydroxy-6-methyl-15-oxo-, methyl ester, (6S,7R,9R )- [ACD/Index Name]
6,9-epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-7-carboxylic acid, 2,13-bis[(butylthio)methyl]-6,7,8,9,16,17-hexahydro-7-hydroxy-6-methyl-15-oxo-, methyl ester, (6S,7R,9R)-
Methyl (15S,16R,18R)-10,23-bis[(butylsulfanyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24, 
26-nonaene-16-carboxylate [ACD/IUPAC Name]
methyl (5S,6R,8R)-2,11-bis[(butylsulfanyl)methyl]-6-hydroxy-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate
Methyl-(15S,16R,18R)-10,23-bis[(butylsulfanyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24, 
26-nonaen-16-carboxylat [German] [ACD/IUPAC Name]
Indolocarbazole analogue
methyl (15S,16R,18R)-10,23-bis[(butylsulfanyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8(13),9,11,20(25),21,23-nonaene-16-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 811.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.7±3.0 kJ/mol
Flash Point: 444.7±34.3 °C
Index of Refraction: 1.724
Molar Refractivity: 184.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 8.10
ACD/LogD (pH 5.5): 7.26
ACD/BCF (pH 5.5): 192801.11
ACD/KOC (pH 5.5): 211182.03
ACD/LogD (pH 7.4): 7.26
ACD/BCF (pH 7.4): 192795.61
ACD/KOC (pH 7.4): 211176.00
Polar Surface Area: 145 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 466.1±7.0 cm3

Click to predict properties on the Chemicalize site


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