ChemSpider 2D Image | (3aR,4S,5S,6S,6aS,6bS,9aS)-6-({[(4-Bromo-1H-pyrrol-2-yl)carbonyl]amino}methyl)-4-chloro-5-({[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}methyl)-3,6b-dihydroxy-5,6,6a,6b,7,9a-hexahydro-3H,4H-cyclopenta [2,3]imidazo[4',5':4,5]pyrrolo[1,2-c]imidazole-1,8-diaminium | C22H26Br3ClN10O4

(3aR,4S,5S,6S,6aS,6bS,9aS)-6-({[(4-Bromo-1H-pyrrol-2-yl)carbonyl]amino}methyl)-4-chloro-5-({[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}methyl)-3,6b-dihydroxy-5,6,6a,6b,7,9a-hexahydro-3H,4H-cyclopenta [2,3]imidazo[4',5':4,5]pyrrolo[1,2-c]imidazole-1,8-diaminium

  • Molecular FormulaC22H26Br3ClN10O4
  • Average mass769.670 Da
  • Monoisotopic mass765.936584 Da
  • ChemSpider ID28286164

  • Charge - Charge

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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(3aR,4S,5S,6S,6aS,6bS,9aS)-6-({[(4-Brom-1H-pyrrol-2-yl)carbonyl]amino}methyl)-4-chlor-5-({[(4,5-dibrom-1H-pyrrol-2-yl)carbonyl]amino}methyl)-3,6b-dihydroxy-5,6,6a,6b,7,9a-hexahydro-3H,4H-cyclopenta[2, 3]imidazo[4',5':4,5]pyrrolo[1,2-c]imidazol-1,8-diaminium [German] [ACD/IUPAC Name]
(3aR,4S,5S,6S,6aS,6bS,9aS)-6-({[(4-Bromo-1H-pyrrol-2-yl)carbonyl]amino}methyl)-4-chloro-5-({[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}methyl)-3,6b-dihydroxy-5,6,6a,6b,7,9a-hexahydro-3H,4H-cyclopenta [2,3]imidazo[4',5':4,5]pyrrolo[1,2-c]imidazole-1,8-diaminium [ACD/IUPAC Name]
(3aR,4S,5S,6S,6aS,6bS,9aS)-6-({[(4-Bromo-1H-pyrrol-2-yl)carbonyl]amino}méthyl)-4-chloro-5-({[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}méthyl)-3,6b-dihydroxy-5,6,6a,6b,7,9a-hexahydro-3H,4H-cyclopenta [2,3]imidazo[4',5':4,5]pyrrolo[1,2-c]imidazole-1,8-diaminium [French] [ACD/IUPAC Name]
nagelamide O

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 14
#H bond donors: 11
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 221 Å2
Polarizability:
Surface Tension:
Molar Volume:

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