ChemSpider 2D Image | 18-[(3-Aminopropyl)amino]-17-hydroxy-18-oxo-3-octadecanyl (2R,2a'S,3'R,4'S,5S,6''S,8a'R)-5-[(1E)-1-buten-1-yl]-6''-methyl-1',2',2a',3',3'',4,4'',5,5'',6'',8',8a'-dodecahydro-3H,5'H-dispiro[furan-2,7'- [5,6,8b]triazaacenaphthylene-4',2''-pyran]-3'-carboxylate | C43H75N5O6

18-[(3-Aminopropyl)amino]-17-hydroxy-18-oxo-3-octadecanyl (2R,2a'S,3'R,4'S,5S,6''S,8a'R)-5-[(1E)-1-buten-1-yl]-6''-methyl-1',2',2a',3',3'',4,4'',5,5'',6'',8',8a'-dodecahydro-3H,5'H-dispiro[furan-2,7'- [5,6,8b]triazaacenaphthylene-4',2''-pyran]-3'-carboxylate

  • Molecular FormulaC43H75N5O6
  • Average mass758.086 Da
  • Monoisotopic mass757.571716 Da
  • ChemSpider ID44210761

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 9 defined stereocentres

More details:

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

18-[(3-Aminopropyl)amino]-17-hydroxy-18-oxo-3-octadecanyl (2R,2a'S,3'R,4'S,5S,6''S,8a'R)-5-[(1E)-1-buten-1-yl]-6''-methyl-1',2',2a',3',3'',4,4'',5,5'',6'',8',8a'-dodecahydro-3H,5'H-dispiro[furan-2,7'- [5,6,8b]triazaacenaphthylene-4',2''-pyran]-3'-carboxylate [ACD/IUPAC Name]
Dispiro[furan-2(3H),7'-[4H-5,6,8b]triazaacenaphthylene-4'(5'H),2''-[2H]pyran]-3'-carboxylic acid, 5-[(1E)-1-buten-1-yl]-1',2',2'a,3',3'',4,4'',5,5'',6'',8',8'a-dodecahydro-6''-methyl-, 16-[(3-aminopro pyl)amino]-1-ethyl-15-hydroxy-16-oxohexadecyl ester, (2R,2a'S,3'R,4'S,5S,6''S,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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 210.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 12.11
ACD/KOC (pH 5.5): 14.22
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 21.19
ACD/KOC (pH 7.4): 24.87
Polar Surface Area: 148 Å2
Polarizability: 83.3±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 621.4±7.0 cm3

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