ChemSpider 2D Image | (4R,5R,7S,8R,9S,11S,13Z,15R,18S,19R,20S,23R)-15-Ethyl-4,18-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-7,9-dimethoxy-5,11,13,19-tetramethyl-21,28-dioxa-1-azatricyclo [21.3.1.1~4,8~]octacos-13-ene-2,3,16,22-tetrone | C43H69NO12

(4R,5R,7S,8R,9S,11S,13Z,15R,18S,19R,20S,23R)-15-Ethyl-4,18-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-7,9-dimethoxy-5,11,13,19-tetramethyl-21,28-dioxa-1-azatricyclo [21.3.1.14,8]octacos-13-ene-2,3,16,22-tetrone

  • Molecular FormulaC43H69NO12
  • Average mass792.008 Da
  • Monoisotopic mass791.481995 Da
  • ChemSpider ID77481608

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(4R,5R,7S,8R,9S,11S,13Z,15R,18S,19R,20S,23R)-15-Ethyl-4,18-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-7,9-dimethoxy-5,11,13,19-tetramethyl-21,28-dioxa-1-azatricyclo ;[21.3.1.14,8]octacos-13-en-2,3,16,22-tetron [German] [ACD/IUPAC Name]
(4R,5R,7S,8R,9S,11S,13Z,15R,18S,19R,20S,23R)-15-Ethyl-4,18-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-7,9-dimethoxy-5,11,13,19-tetramethyl-21,28-dioxa-1-azatricyclo ;[21.3.1.14,8]octacos-13-ene-2,3,16,22-tetrone [ACD/IUPAC Name]
(4R,5R,7S,8R,9S,11S,13Z,15R,18S,19R,20S,23R)-15-Éthyl-4,18-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-méthoxycyclohexyl]-1-propén-2-yl}-7,9-diméthoxy-5,11,13,19-tétraméthyl-21,28-dioxa-1-azatricyclo ;[21.3.1.14,8]octacos-13-ène-2,3,16,22-tétrone [French] [ACD/IUPAC Name]
21,28-Dioxa-1-azatricyclo[21.3.1.14,8]octacos-13-ene-2,3,16,22-tetrone, 15-ethyl-4,18-dihydroxy-20-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-7,9-dimethoxy-5,11,13,19-tetrame thyl-, (4R,5R,7S,8R,9S,11S,13Z,15R,18S,19R,20S,23R)- [ACD/Index Name]
104987-12-4 [RN]
Ascomycin [Wiki]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 868.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.4±6.0 kJ/mol
Flash Point: 478.9±37.1 °C
Index of Refraction: 1.546
Molar Refractivity: 209.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 514.27
ACD/KOC (pH 5.5): 3035.78
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 513.03
ACD/KOC (pH 7.4): 3028.45
Polar Surface Area: 178 Å2
Polarizability: 83.1±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 661.9±5.0 cm3

Click to predict properties on the Chemicalize site


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