ChemSpider 2D Image | (1E,5S,9S,10S)-11-[(10S,16S,20S,21R,22S,24E)-16-Hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26 (29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxo-1-undecen-4-yl acetate | C46H66N4O13

(1E,5S,9S,10S)-11-[(10S,16S,20S,21R,22S,24E)-16-Hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26 (29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxo-1-undecen-4-yl acetate

  • Molecular FormulaC46H66N4O13
  • Average mass883.035 Da
  • Monoisotopic mass882.462646 Da
  • ChemSpider ID71360733

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(1E,5S,9S,10S)-11-[(10S,16S,20S,21R,22S,24E)-16-Hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26 (29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxo-1-undecen-4-yl acetate [ACD/IUPAC Name]
(1E,5S,9S,10S)-11-[(10S,16S,20S,21R,22S,24E)-16-Hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26 (29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxo-1-undecen-4-yl-acetat [German] [ACD/IUPAC Name]
3,7,19,27-Tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-2(31),4,6(30),8,24,26(29),28-heptaene-12,18-dione, 20-[(2S,3S,7S,10E)-8-(acetyloxy)-11-[(hydroxymethyl)methylamino]-2-met hoxy-3,7,9-trimethyl-6-oxo-10-undecen-1-yl]-16-hydroxy-22-methoxy-10,21-dimethyl-, (10S,16S,20S,21R,22S,24E)- [ACD/Index Name]
Acétate de (1E,5S,9S,10S)-11-[(10S,16S,20S,21R,22S,24E)-16-hydroxy-22-méthoxy-10,21-diméthyl-12,18-dioxo-3,7,19,27-tétraoxa-29,30,31-triazatétracyclo[24.2.1.12,5.16,9]héntriaconta-1(28),2(31),4,6( 
30),8,24,26(29)-heptaén-20-yl]-1-[(hydroxyméthyl)(méthyl)amino]-10-méthoxy-3,5,9-triméthyl-6-oxo-1-undécén-4-yle [French] [ACD/IUPAC Name]
ulapualide A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 992.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.6±3.0 kJ/mol
Flash Point: 553.9±37.1 °C
Index of Refraction: 1.557
Molar Refractivity: 230.3±0.4 cm3
#H bond acceptors: 17
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 237.46
ACD/KOC (pH 5.5): 1375.11
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 541.08
ACD/KOC (pH 7.4): 3133.38
Polar Surface Area: 227 Å2
Polarizability: 91.3±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 715.7±5.0 cm3

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