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Search term: ZHWWUNQUSCAJKE-CQPWUTEUSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3S,6S,14S,17S,20R,25aS)-14-[(N-Acetyl-L-norleucyl)amino]-20-benzyl-17-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,12,15,18,21-hexaoxotetracosahydro-1H-pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacy clotricosine-6-carboxamide | C49H64N12O9

(3S,6S,14S,17S,20R,25aS)-14-[(N-Acetyl-L-norleucyl)amino]-20-benzyl-17-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,12,15,18,21-hexaoxotetracosahydro-1H-pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacy clotricosine-6-carboxamide

  • Molecular FormulaC49H64N12O9
  • Average mass965.107 Da
  • Monoisotopic mass964.491943 Da
  • ChemSpider ID24711326

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,6S,14S,17S,20R,25aS)-14-[(N-Acetyl-L-norleucyl)amino]-20-benzyl-17-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,12,15,18,21-hexaoxotetracosahydro-1H-pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacy clotricosin-6-carboxamid [German] [ACD/IUPAC Name]
(3S,6S,14S,17S,20R,25aS)-14-[(N-Acetyl-L-norleucyl)amino]-20-benzyl-17-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,12,15,18,21-hexaoxotetracosahydro-1H-pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacy clotricosine-6-carboxamide [ACD/IUPAC Name]
(3S,6S,14S,17S,20R,25aS)-14-[(N-Acétyl-L-norleucyl)amino]-20-benzyl-17-(1H-imidazol-4-ylméthyl)-3-(1H-indol-3-ylméthyl)-1,4,12,15,18,21-hexaoxotétracosahydro-1H-pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacy clotricosine-6-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacyclotricosine-6-carboxamide, 14-[[(2S)-2-(acetylamino)-1-oxohexyl]amino]tetracosahydro-17-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,12,15,18,21-hexa oxo-20-(phenylmethyl)-, (3S,6S,14S,17S,20R,25aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1478.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 228.6±3.0 kJ/mol
Flash Point: 847.8±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 257.4±0.4 cm3
#H bond acceptors: 21
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.29
Polar Surface Area: 312 Å2
Polarizability: 102.1±0.5 10-24cm3
Surface Tension: 74.8±5.0 dyne/cm
Molar Volume: 708.5±5.0 cm3

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