Found 1 result

Search term: 78439314 (Found by CSID)
ChemSpider 2D Image | (2S)-2-[(2R,5S,6R)-5,6-Diethyl-2-hydroxytetrahydro-2H-pyran-2-yl]-N-{(4aR,10aS,13R,16S,17S,23aR)-12,25-dihydroxy-13-[(1S)-1-hydroxyethyl]-16-isopropyl-5,11,14,18,24,27-hexaoxotetracosahydro-7H,16H,20H -tripyridazino[6,1-f:6',1'-i:6'',1''-o][1,4,7,10,13,16]oxapentaazacyclononadecin-17-yl}-2-hydroxypropanamide | C39H65N9O14

(2S)-2-[(2R,5S,6R)-5,6-Diethyl-2-hydroxytetrahydro-2H-pyran-2-yl]-N-{(4aR,10aS,13R,16S,17S,23aR)-12,25-dihydroxy-13-[(1S)-1-hydroxyethyl]-16-isopropyl-5,11,14,18,24,27-hexaoxotetracosahydro-7H,16H,20H -tripyridazino[6,1-f:6',1'-i:6'',1''-o][1,4,7,10,13,16]oxapentaazacyclononadecin-17-yl}-2-hydroxypropanamide

  • Molecular FormulaC39H65N9O14
  • Average mass883.985 Da
  • Monoisotopic mass883.465088 Da
  • ChemSpider ID78439314

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2S)-2-[(2R,5S,6R)-5,6-Diethyl-2-hydroxytetrahydro-2H-pyran-2-yl]-N-{(4aR,10aS,13R,16S,17S,23aR)-12,25-dihydroxy-13-[(1S)-1-hydroxyethyl]-16-isopropyl-5,11,14,18,24,27-hexaoxotetracosahydro-7H,16H,20H -tripyridazino[6,1-f:6',1'-i:6'',1''-o][1,4,7,10,13,16]oxapentaazacyclononadecin-17-yl}-2-hydroxypropanamid [German] [ACD/IUPAC Name]
(2S)-2-[(2R,5S,6R)-5,6-Diethyl-2-hydroxytetrahydro-2H-pyran-2-yl]-N-{(4aR,10aS,13R,16S,17S,23aR)-12,25-dihydroxy-13-[(1S)-1-hydroxyethyl]-16-isopropyl-5,11,14,18,24,27-hexaoxotetracosahydro-7H,16H,20H -tripyridazino[6,1-f:6',1'-i:6'',1''-o][1,4,7,10,13,16]oxapentaazacyclononadecin-17-yl}-2-hydroxypropanamide [ACD/IUPAC Name]
(2S)-2-[(2R,5S,6R)-5,6-Diéthyl-2-hydroxytétrahydro-2H-pyran-2-yl]-N-{(4aR,10aS,13R,16S,17S,23aR)-12,25-dihydroxy-13-[(1S)-1-hydroxyéthyl]-16-isopropyl-5,11,14,18,24,27-hexaoxotétracosahydro-7H,16H,20H -tripyridazino[6,1-f:6',1'-i:6'',1''-o][1,4,7,10,13,16]oxapentaazacyclononadécin-17-yl}-2-hydroxypropanamide [French] [ACD/IUPAC Name]
Dentigerumycin B

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 218.2±0.4 cm3
#H bond acceptors: 23
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -4.54
ACD/LogD (pH 5.5): -4.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 303 Å2
Polarizability: 86.5±0.5 10-24cm3
Surface Tension: 78.9±5.0 dyne/cm
Molar Volume: 611.9±5.0 cm3

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