ChemSpider 2D Image | Modithromycin | C43H64N6O11

Modithromycin

  • Molecular FormulaC43H64N6O11
  • Average mass841.002 Da
  • Monoisotopic mass840.463318 Da
  • ChemSpider ID23319871

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

736992-12-4 [RN]
9MAY4E090U
Modithromycin [USAN]
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-9-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-({[6-(1H-pyrazol -1-yl)-3-pyridinyl]methoxy}imino)-4,11,15-trioxabicyclo[8.5.4]nonadec-17-yliden]acetamid [German] [ACD/IUPAC Name]
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-9-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-({[6-(1H-pyrazol -1-yl)-3-pyridinyl]methoxy}imino)-4,11,15-trioxabicyclo[8.5.4]nonadec-17-ylidene]acetamide [ACD/IUPAC Name]
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-9-{[(2S,3R,4S,6R)-4-(Diméthylamino)-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-3-éthyl-2-hydroxy-2,6,8,10,16,18-hexaméthyl-5,7-dioxo-13-({[6-(1H-pyrazol -1-yl)-3-pyridinyl]méthoxy}imino)-4,11,15-trioxabicyclo[8.5.4]nonadéc-17-ylidène]acétamide [French] [ACD/IUPAC Name]
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-({[6-(1H-pyrazol-1-yl)pyridin-3-yl]methoxy}imino)-4,11,15-trioxabicyclo[8.5.4]nonadec-17-ylidene]acetamide (non-preferred name)
(9S,19S,1R,2R,3R,5R,8R,17R)-2-[(2S,4S,3R,6R)-4-(Dimethylamino)-3-hydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yloxy)]-8-ethyl-9-hydroxy-1,3,5,9,17,19-hexamethyl-18-(2-oxo-1-azapropylidene)-13-{[(6-pyrazolyl(3-pyridyl))methoxy]azamethylene}-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dioneAIDS-184288
N-((1R,2R,3R,6R,8R,9R,10R,16S,18R)-13-((6-(1H-pyrazol-1-yl)pyridin-3-yl)methoxyimino)-9-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxa-bicyclo[8.5.4]nonadecan-17-ylidene)acetamide
UNII:9MAY4E090U
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9171 [DBID]
EDP-420 [DBID]
AIDS184288 [DBID]
EP-013420 [DBID]
S-013420 [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: 944.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.0±3.0 kJ/mol
Flash Point: 525.0±37.1 °C
Index of Refraction: 1.595
Molar Refractivity: 219.7±0.5 cm3
#H bond acceptors: 17
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 2.02
ACD/KOC (pH 5.5): 11.80
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 102.91
ACD/KOC (pH 7.4): 602.28
Polar Surface Area: 206 Å2
Polarizability: 87.1±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 646.7±7.0 cm3

Click to predict properties on the Chemicalize site


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