ChemSpider 2D Image | imbricatine | C24H26N4O7S

imbricatine

  • Molecular FormulaC24H26N4O7S
  • Average mass514.551 Da
  • Monoisotopic mass514.152222 Da
  • ChemSpider ID160389

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,3R)-5-({5-[(2S)-2-Amino-2-carboxyethyl]-1-methyl-1H-imidazol-4-yl}sulfanyl)-6,8-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(1R,3R)-5-({5-[(2S)-2-Amino-2-carboxyethyl]-1-methyl-1H-imidazol-4-yl}sulfanyl)-6,8-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 5-[[5-[(2S)-2-amino-2-carboxyethyl]-1-methyl-1H-imidazol-4-yl]thio]-1,2,3,4-tetrahydro-6,8-dihydroxy-1-[(4-hydroxyphenyl)methyl]-, (1R,3R)- [ACD/Index Name]
Acide (1R,3R)-5-({5-[(2S)-2-amino-2-carboxyéthyl]-1-méthyl-1H-imidazol-4-yl}sulfanyl)-6,8-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
imbricatine
(1R,3R)-5-({5-[(2S)-2-AMINO-2-CARBOXYETHYL]-1-METHYL-1H-IMIDAZOL-4-YL}SULFANYL)-6,8-DIHYDROXY-1-(4-HYDROXYBENZYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID
105372-70-1 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 845.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.8±3.0 kJ/mol
Flash Point: 465.3±34.3 °C
Index of Refraction: 1.748
Molar Refractivity: 128.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 216 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 73.2±7.0 dyne/cm
Molar Volume: 316.0±7.0 cm3

Click to predict properties on the Chemicalize site


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