ChemSpider 2D Image | Crambescidin 826 | C47H82N6O6

Crambescidin 826

  • Molecular FormulaC47H82N6O6
  • Average mass827.191 Da
  • Monoisotopic mass826.629578 Da
  • ChemSpider ID10223863

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

18-[(4-Amino-4-oxobutyl)(3-aminopropyl)amino]-18-oxooctadecyl (2R,2a'S,3'R,4'S,6''S,7R,8a'R)-7-ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,5'H-dispiro[oxepine-2,7'-[5,6,8b] triazaacenaphthylene-4',2''-pyran]-3'-carboxylate [ACD/IUPAC Name]
Crambescidin 826
Dispiro[oxepin-2(3H),7'-[4H-5,6,8b]triazaacenaphthylene-4'(6'H),2''-[2H]pyran]-3'-carboxylic acid, 7-ethyl-1',2',2'a,3',3'',4,4'',5'',6'',7,8',8'a-dodecahydro-6''-methyl-, 18-[(4-amino-4-oxobutyl)(3-a minopropyl)amino]-18-oxooctadecyl ester, (2R,2a'S,3'R,4'S,6''S,7R,8a'R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 905.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.8±3.0 kJ/mol
Flash Point: 501.7±37.1 °C
Index of Refraction: 1.587
Molar Refractivity: 231.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 4
ACD/LogP: 7.82
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: 162 Å2
Polarizability: 91.8±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 689.1±7.0 cm3

Click to predict properties on the Chemicalize site


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