ChemSpider 2D Image | (3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetra hydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-7-{[(2E)-3-(1-naphthyl)-2-propen-1-yl]oxy}oxacyclotetradecane-2,10-dione | C50H77NO13

(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetra hydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-7-{[(2E)-3-(1-naphthyl)-2-propen-1-yl]oxy}oxacyclotetradecane-2,10-dione

  • Molecular FormulaC50H77NO13
  • Average mass900.145 Da
  • Monoisotopic mass899.539490 Da
  • ChemSpider ID23237151

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetra hydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-7-{[(2E)-3-(1-naphthyl)-2-propen-1-yl]oxy}oxacyclotetradecan-2,10-dion [German] [ACD/IUPAC Name]
(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetra hydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-7-{[(2E)-3-(1-naphthyl)-2-propen-1-yl]oxy}oxacyclotetradecane-2,10-dione [ACD/IUPAC Name]
(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Diméthylamino)-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-14-éthyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-méthoxy-4,6-diméthyltétra hydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexaméthyl-7-{[(2E)-3-(1-naphtyl)-2-propén-1-yl]oxy}oxacyclotétradécane-2,10-dione [French] [ACD/IUPAC Name]
(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-7-{[(2E)-3-(naphthalen-1-yl)prop-2-en-1-yl]oxy}oxacyclotetradecane-2,10-dione (non-preferred name)
6-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-3,5,7,9,11,13-hexamethyl-7-((E)-3-naphthalen-1-yl-allyloxy)-oxacyclotetradecane-2,10-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL354421/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 947.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.5±3.0 kJ/mol
Flash Point: 527.1±34.3 °C
Index of Refraction: 1.571
Molar Refractivity: 245.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 135.74
ACD/KOC (pH 5.5): 234.98
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 6908.59
ACD/KOC (pH 7.4): 11959.49
Polar Surface Area: 183 Å2
Polarizability: 97.3±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 747.0±5.0 cm3

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