ChemSpider 2D Image | (2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-Ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.0~15,20~]icos-1(18)-en-5-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xy lo-hexopyranoside | C33H55N3O9

(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-Ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xy lo-hexopyranoside

  • Molecular FormulaC33H55N3O9
  • Average mass637.805 Da
  • Monoisotopic mass637.393860 Da
  • ChemSpider ID420357

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-Ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xy lo-hexopyranoside [ACD/IUPAC Name]
(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-Ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl-3,4,6-tridesoxy-3-(dimethylamino)-β-D-x ylo-hexopyranosid [German] [ACD/IUPAC Name]
(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8-trioxododecahydro-14,1-(azenoethano)oxacyclotetradecino[4,3-d][1,3]oxazol-10(2H)-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside
14,1-(Nitriloethano)-2H-oxacyclotetradecino[4,3-d]oxazole-2,6,8(7H,9H)-trione, 4-ethyl-3a,4,10,11,12,13,15,15a-octahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-10-[[3,4,6-trideoxy-3-(dimethylamino)-bet a-D-xylo-hexopyranosyl]oxy]-, (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)- [ACD/Index Name]
14,1-(nitriloethano)-2H-oxacyclotetradecino[4,3-d]oxazole-2,6,8(7H,9H)-trione, 4-ethyl-3a,4,10,11,12,13,15,15a-octahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-10-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-
3,4,6-Tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranoside de (2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-éthyl-4-méthoxy-2,4,6,8,12,19-hexaméthyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,2 0]icos-1(18)-én-5-yle [French] [ACD/IUPAC Name]
(12S,2R,4R,5R,6R,8R,11R,19R)-5-[(2S,4S,3R,6R)-4-(Dimethylamino)-3-hydroxy-6-methylperhydropyran-2-yloxy]-15,18-diaza-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxatricyclo[10.6.2.0<15,20>]icos-1(18)-ene-7,9,14-trione
(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-((2S,3R,4S,6R)-4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diaza-tricyclo[10.6.2.0*15,20*]icos-1(18)-ene-7,9,14-trione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL340655/

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

AIDS093617 [DBID]
AIDS-093617 [DBID]
TE-802 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 775.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.6±6.0 kJ/mol
Flash Point: 422.5±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 164.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 95.41
ACD/KOC (pH 7.4): 427.59
Polar Surface Area: 136 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 497.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement