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Search term: XPKURONBKQLLCO-NNEDNOOKSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (6aR,13S,16R,18aS,24R,26aS)-24-benzyl-13-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-25-methyloctadecahydro-2H,12H-pyrazino[1,2-d]pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26(6aH)-hexone | C43H56N8O6

(6aR,13S,16R,18aS,24R,26aS)-24-benzyl-13-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-25-methyloctadecahydro-2H,12H-pyrazino[1,2-d]pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26(6aH)-hexone

  • Molecular FormulaC43H56N8O6
  • Average mass780.955 Da
  • Monoisotopic mass780.432312 Da
  • ChemSpider ID8435134

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(6aR,13S,16R,18aS,24R,26aS)-24-Benzyl-13-[(2S)-2-butanyl]-16-(1H-indol-3-ylmethyl)-25-methyloctadecahydro-2H,12H-pyrazino[1,2-d]pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecin-6,12,15 ,18,23,26(6aH)-hexon [German] [ACD/IUPAC Name]
(6aR,13S,16R,18aS,24R,26aS)-24-Benzyl-13-[(2S)-2-butanyl]-16-(1H-indol-3-ylmethyl)-25-methyloctadecahydro-2H,12H-pyrazino[1,2-d]pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,1 5,18,23,26(6aH)-hexone [ACD/IUPAC Name]
(6aR,13S,16R,18aS,24R,26aS)-24-Benzyl-13-[(2S)-2-butanyl]-16-(1H-indol-3-ylméthyl)-25-méthyloctadécahydro-2H,12H-pyrazino[1,2-d]pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadécine-6,12,1 5,18,23,26(6aH)-hexone [French] [ACD/IUPAC Name]
(6aR,13S,16R,18aS,24R,26aS)-24-benzyl-13-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-25-methyloctadecahydro-2H,12H-pyrazino[1,2-d]pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26(6aH)-hexone
2H,12H-Pyrazino[1,2-d]pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26(6aH)-hexone, octadecahydro-16-(1H-indol-3-ylmethyl)-25-methyl-13-[(1S)-1-methylpropyl]-24-(phen ylmethyl)-, (6aR,13S,16R,18aS,24R,26aS)- [ACD/Index Name]
2H,12H-pyrazino[1,2-d]pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26(6aH)-hexone, octadecahydro-16-(1H-indol-3-ylmethyl)-25-methyl-13-[(1S)-1-methylpropyl]-24-(phenylmethyl)-, (6aR,13S,16R,18aS,24R,26aS)-
(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-10-methyl-3,6,10,13,19,22,25-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
127819-95-8 [RN]
24-benzyl-16-(1H-3-indolylmethyl)-25-methyl-13-[1-methyl-(1S)-propyl]-(6aR,13S,16R,18aS,24R,26aS)-perhydropyrazino[1,2-d]pyrido[1,2-a]pyrrolo[1,2-j][1,4,7,10,13,16]hexaazacyclooctadecine-6,12,15,18,23,26-hexaone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL435021/

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

L 366811 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1091.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.6±3.0 kJ/mol
Flash Point: 613.6±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 216.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 25.72
Polar Surface Area: 167 Å2
Polarizability: 85.7±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 588.5±5.0 cm3

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