ChemSpider 2D Image | (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-Ethyl-12-[(1E)-1-{(1R,3R,4R)-4-[(1-ethyl-1H-indol-5-yl)oxy]-3-methoxycyclohexyl}-1-propen-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethy l-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacos-18-ene-2,3,10,16-tetrone | C53H78N2O12

(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-Ethyl-12-[(1E)-1-{(1R,3R,4R)-4-[(1-ethyl-1H-indol-5-yl)oxy]-3-methoxycyclohexyl}-1-propen-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethy l-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

  • Molecular FormulaC53H78N2O12
  • Average mass935.193 Da
  • Monoisotopic mass934.555481 Da
  • ChemSpider ID4593544

  • 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

(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-Ethyl-12-[(1E)-1-{(1R,3R,4R)-4-[(1-ethyl-1H-indol-5-yl)oxy]-3-methoxycyclohexyl}-1-propen-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethy ;l-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,18Z,21S,23S,24R,25S,27R)-17-Ethyl-12-[(1E)-1-{(1R,3R,4R)-4-[(1-ethyl-1H-indol-5-yl)oxy]-3-methoxycyclohexyl}-1-propen-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethy ;l-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,18Z,21S,23S,24R,25S,27R)-17-Éthyl-12-[(1E)-1-{(1R,3R,4R)-4-[(1-éthyl-1H-indol-5-yl)oxy]-3-méthoxycyclohexyl}-1-propén-2-yl]-1,14-dihydroxy-23,25-diméthoxy-13,19,21,27-tétraméthy ;l-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-3-[(E)-2-[(1R,3R,4R)-4-[(1-ethyl-1H-indol-5-yl)oxy]-3-methoxycyclohexyl]-1-methylethenyl]-5,6,8,11,12,13,14,15, 16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9Z,12S,14S,15R,16S,18R,19R,26aS)- [ACD/Index Name]
C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN
L-709,858

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

Density: 1.2±0.1 g/cm3
Boiling Point: 968.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.8±3.0 kJ/mol
Flash Point: 539.6±37.1 °C
Index of Refraction: 1.583
Molar Refractivity: 251.6±0.5 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 7.06
ACD/BCF (pH 5.5): 136200.92
ACD/KOC (pH 5.5): 164671.89
ACD/LogD (pH 7.4): 7.06
ACD/BCF (pH 7.4): 135833.11
ACD/KOC (pH 7.4): 164227.19
Polar Surface Area: 172 Å2
Polarizability: 99.7±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 752.4±7.0 cm3

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