Found 3 results

Search term: HZANQAKCFSEOOX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2aS,4S,7'S)-8-{[(16-{[(2S)-4-Ammonio-2-hydroxybutyl](3-ammoniopropyl)amino}-16-oxohexadecyl)oxy]carbonyl}-7'-ethyl-7-[(4R)-4-hydroxypentyl]-1,2,2a,3,4',7'-hexahydro-3'H-spiro[5,6-diaza-8b-azoniaacena phthylene-4,2'-oxepine] | C45H81N6O6

(2aS,4S,7'S)-8-{[(16-{[(2S)-4-Ammonio-2-hydroxybutyl](3-ammoniopropyl)amino}-16-oxohexadecyl)oxy]carbonyl}-7'-ethyl-7-[(4R)-4-hydroxypentyl]-1,2,2a,3,4',7'-hexahydro-3'H-spiro[5,6-diaza-8b-azoniaacena phthylene-4,2'-oxepine]

  • Molecular FormulaC45H81N6O6
  • Average mass802.160 Da
  • Monoisotopic mass801.620117 Da
  • ChemSpider ID28287318

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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(2aS,4S,7'S)-8-{[(16-{[(2S)-4-Ammonio-2-hydroxybutyl](3-ammoniopropyl)amino}-16-oxohexadecyl)oxy]carbonyl}-7'-ethyl-7-[(4R)-4-hydroxypentyl]-1,2,2a,3,4',7'-hexahydro-3'H-spiro[5,6-diaza-8b-azoniaacena phthylene-4,2'-oxepine] [ACD/IUPAC Name]
(2aS,4S,7'S)-8-{[(16-{[(2S)-4-Ammonio-2-hydroxybutyl](3-ammoniopropyl)amino}-16-oxohexadecyl)oxy]carbonyl}-7'-ethyl-7-[(4R)-4-hydroxypentyl]-1,2,2a,3,4',7'-hexahydro-3'H-spiro[5,6-diaza-8b-azoniaacena phthylene-4,2'-oxepine] [German] [ACD/IUPAC Name]
(2aS,4S,7'S)-8-{[(16-{[(2S)-4-Ammonio-2-hydroxybutyl](3-ammoniopropyl)amino}-16-oxohexadécyl)oxy]carbonyl}-7'-éthyl-7-[(4R)-4-hydroxypentyl]-1,2,2a,3,4',7'-hexahydro-3'H-spiro[5,6-diaza-8b-azoniaacena phthylene-4,2'-oxepine] [French] [ACD/IUPAC Name]
Spiro[5,6-diaza-8b-azoniaacenaphthylene-4(3H),2'(3'H)-oxepin], 8-[[[16-[[(2S)-4-amino-2-hydroxybutyl](3-aminopropyl)amino]-16-oxohexadecyl]oxy]carbonyl]-7'-ethyl-1,2,2a,4',5,7'-hexahydro-7-[(4R)-4-hyd roxypentyl]-, conjugate diacid, (2aS,4S,7'S)- [ACD/Index Name]
Crambidine

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
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Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 34
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 180 Å2
Polarizability:
Surface Tension:
Molar Volume:

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