ChemSpider 2D Image | (3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-{(2S,3S,4S,7R,8S,9R,10R,11E)-9-Acetoxy-7-[(N,N-dimethyl-L-alanyl)oxy]-12-[formyl(methyl)amino]-3-hydroxy-4,8,10-trimethyl-11-dodecen-2-yl}-10-hydroxy-1 4,20-dimethoxy-9,11,15,18-tetramethyl-2-oxooxacyclotetracosa-3,5,15,21-tetraen-8-yl N,N,O-trimethyl-L-serinate | C59H101N3O14

(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-{(2S,3S,4S,7R,8S,9R,10R,11E)-9-Acetoxy-7-[(N,N-dimethyl-L-alanyl)oxy]-12-[formyl(methyl)amino]-3-hydroxy-4,8,10-trimethyl-11-dodecen-2-yl}-10-hydroxy-1 4,20-dimethoxy-9,11,15,18-tetramethyl-2-oxooxacyclotetracosa-3,5,15,21-tetraen-8-yl N,N,O-trimethyl-L-serinate

  • Molecular FormulaC59H101N3O14
  • Average mass1076.445 Da
  • Monoisotopic mass1075.728394 Da
  • ChemSpider ID10015425

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-{(2S,3S,4S,7R,8S,9R,10R,11E)-9-Acetoxy-7-[(N,N-dimethyl-L-alanyl)oxy]-12-[formyl(methyl)amino]-3-hydroxy-4,8,10-trimethyl-11-dodecen-2-yl}-10-hydroxy-1 4,20-dimethoxy-9,11,15,18-tetramethyl-2-oxooxacyclotetracosa-3,5,15,21-tetraen-8-yl N,N,O-trimethyl-L-serinate [ACD/IUPAC Name]
(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-{(2S,3S,4S,7R,8S,9R,10R,11E)-9-Acetoxy-7-[(N,N-dimethyl-L-alanyl)oxy]-12-[formyl(methyl)amino]-3-hydroxy-4,8,10-trimethyl-11-dodecen-2-yl}-10-hydroxy-1 4,20-dimethoxy-9,11,15,18-tetramethyl-2-oxooxacyclotetracosa-3,5,15,21-tetraen-8-yl-N,N,O-trimethyl-L-serinat [German] [ACD/IUPAC Name]
L-Serine, N,N,O-trimethyl-, (3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(1S,2S,3S,6R,7S,8R,9R,10E)-8-(acetyloxy)-6-[(2S)-2-(dimethylamino)-1-oxopropoxy]-11-(formylmethylamino)-2-hydroxy-1,3,7,9- tetramethyl-10-undecen-1-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxooxacyclotetracosa-3,5,15,21-tetraen-8-yl ester [ACD/Index Name]
N,N,O-Triméthyl-L-sérinate de (3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-{(2S,3S,4S,7R,8S,9R,10R,11E)-9-acétoxy-7-[(N,N-diméthyl-L-alanyl)oxy]-12-[formyl(méthyl)amino]-3-hydroxy-4,8,10-triméthyl -11-dodécén-2-yl}-10-hydroxy-14,20-diméthoxy-9,11,15,18-tétraméthyl-2-oxooxacyclotétracosa-3,5,15,21-tétraén-8-yle [French] [ACD/IUPAC Name]
(1E,3R,4R,5S,6R,9S,10S,11S)-4-(acetyloxy)-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17S,18R,20E,22E)-18-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-16-hydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-
(1E,3R,4R,5S,6R,9S,10S,11S)-4-(acetyloxy)-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17S,18R,20E,22E)-18-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-16-hydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl (2S)-2-(dimethylamino)propanoate
(8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[FORMYL(METHYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC-10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMETHYL-2-OXOOXACYCLOTETRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O-TRIMETHYLSERINATE
1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl (2S)-2-(dimethylamino)propanoate
AP8
aplyronine A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 988.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.4±6.0 kJ/mol
Flash Point: 551.8±34.3 °C
Index of Refraction: 1.525
Molar Refractivity: 299.9±0.4 cm3
#H bond acceptors: 17
#H bond donors: 2
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 568.81
ACD/KOC (pH 5.5): 659.80
ACD/LogD (pH 7.4): 6.91
ACD/BCF (pH 7.4): 93382.58
ACD/KOC (pH 7.4): 108321.03
Polar Surface Area: 200 Å2
Polarizability: 118.9±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 979.1±5.0 cm3

Click to predict properties on the Chemicalize site


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