ChemSpider 2D Image | crambescidic acid | C38H63N3O6

crambescidic acid

  • Molecular FormulaC38H63N3O6
  • Average mass657.923 Da
  • Monoisotopic mass657.471680 Da
  • ChemSpider ID10480919

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

16-({[(2R,2a'R,6''S,7R,7'S,8'R,8a'S)-7-Ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,5'H-dispiro[oxepine-2,4'-[5,6,8b]triazaacenaphthylene-7',2''-pyran]-8'-yl]carbonyl}oxy)he xadecanoic acid [ACD/IUPAC Name]
crambescidic acid
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-, 15-carboxypentadecyl 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: 750.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 119.0±6.0 kJ/mol
Flash Point: 407.6±35.7 °C
Index of Refraction: 1.590
Molar Refractivity: 182.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 8.50
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: 110 Å2
Polarizability: 72.3±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 540.9±7.0 cm3

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