ChemSpider 2D Image | (1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-Ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-{(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl}-1-propen-2-yl]-13,19,21,27-t etramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacos-18-ene-2,3,10,16-tetrone | C52H76N2O13

(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-Ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-{(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl}-1-propen-2-yl]-13,19,21,27-t etramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

  • Molecular FormulaC52H76N2O13
  • Average mass937.165 Da
  • Monoisotopic mass936.534729 Da
  • ChemSpider ID16743789

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-Ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-{(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl}-1-propen-2-yl]-13,19,21,27-t ;etramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2,3,10,16-tetron [German] [ACD/IUPAC Name]
(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-Ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-{(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl}-1-propen-2-yl]-13,19,21,27-t ;etramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone [ACD/IUPAC Name]
(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-Éthyl-1,14,20-trihydroxy-23,25-diméthoxy-12-[(1E)-1-{(1R,3R,4R)-3-méthoxy-4-[(1-méthyl-1H-indol-5-yl)oxy]cyclohexyl}-1-propén-2-yl]-13,19,21,27-t ;étraméthyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ène-2,3,10,16-tétrone [French] [ACD/IUPAC Name]
15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,11,19-trihydroxy-14,16-dimethoxy-3-[(E)-2-[(1R,3R ,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl]-1-methylethenyl]-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9E,11S,12R,14S,15R,16S,18R,19R,26aS)- [ACD/Index Name]
3ON
C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN
L-709,587

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

587 [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: 989.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.1±3.0 kJ/mol
Flash Point: 552.2±37.1 °C
Index of Refraction: 1.591
Molar Refractivity: 247.8±0.5 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9514.29
ACD/KOC (pH 5.5): 24507.95
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9487.13
ACD/KOC (pH 7.4): 24437.98
Polar Surface Area: 193 Å2
Polarizability: 98.2±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 733.6±7.0 cm3

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