ChemSpider 2D Image | 16-[(3-Aminopropyl)amino]-15-hydroxy-16-oxohexadecyl (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]triazaace naphthylene-4',2''-pyran]-3'-carboxylate | C41H71N5O6

16-[(3-Aminopropyl)amino]-15-hydroxy-16-oxohexadecyl (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]triazaace naphthylene-4',2''-pyran]-3'-carboxylate

  • Molecular FormulaC41H71N5O6
  • Average mass730.032 Da
  • Monoisotopic mass729.540405 Da
  • ChemSpider ID44210762

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

16-[(3-Aminopropyl)amino]-15-hydroxy-16-oxohexadecyl (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]triazaace naphthylene-4',2''-pyran]-3'-carboxylate [ACD/IUPAC Name]
Dispiro[oxepin-2(3H),7'-[4H-5,6,8b]triazaacenaphthylene-4'(5'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-, 16-[(3-aminopropyl)amino]-15 -hydroxy-16-oxohexadecyl 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 201.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 4
ACD/LogP: 6.86
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: 148 Å2
Polarizability: 79.8±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 590.3±7.0 cm3

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