ChemSpider 2D Image | Isariin | C33H59N5O7

Isariin

  • Molecular FormulaC33H59N5O7
  • Average mass637.851 Da
  • Monoisotopic mass637.441467 Da
  • ChemSpider ID66137
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3S,6S,9R,12S,19R)-9-Isobutyl-3,12-diisopropyl-6-methyl-19-nonyl-1-oxa-4,7,10,13,16-pentaazacyclononadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(3S,6S,9R,12S,19R)-9-Isobutyl-3,12-diisopropyl-6-methyl-19-nonyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3S,6S,9R,12S,19R)-9-Isobutyl-3,12-diisopropyl-6-méthyl-19-nonyl-1-oxa-4,7,10,13,16-pentaazacyclononadécane-2,5,8,11,14,17-hexone [French] [ACD/IUPAC Name]
10409-85-5 [RN]
1-Oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone, 6-methyl-3,12-bis(1-methylethyl)-9-(2-methylpropyl)-19-nonyl-, (3S,6S,9R,12S,19R)- [ACD/Index Name]
Isariin
(3S,6S,9R,12S,19R)-3,12-DIISOPROPYL-6-METHYL-9-(2-METHYLPROPYL)-19-NONYL-1-OXA-4,7,10,13,16-PENTAAZACYCLONONADECANE-2,5,8,11,14,17-HEXONE
Cyclo[L-alanyl-L-valyl-(3R)-3-hydroxydodecanoylglycyl-L-valyl-D-leucyl]
Isariin (8CI)
isariin B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 135015 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 946.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.9±3.0 kJ/mol
Flash Point: 526.1±34.3 °C
Index of Refraction: 1.453
Molar Refractivity: 171.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.35
ACD/KOC (pH 5.5): 975.27
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.35
ACD/KOC (pH 7.4): 975.27
Polar Surface Area: 172 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 635.5±3.0 cm3

Click to predict properties on the Chemicalize site






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