ChemSpider 2D Image | (2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-6-Cyclohexyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20, 24~]pentacosa[1(23),10,14,16]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside | C50H74O14

(2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-6-Cyclohexyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020, 24]pentacosa[1(23),10,14,16]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside

  • Molecular FormulaC50H74O14
  • Average mass899.114 Da
  • Monoisotopic mass898.507874 Da
  • ChemSpider ID68004055

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,22'S,24'R)-6-Cyclohexyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020, 24]pentacosa[1(23),10,14,16]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside [ACD/IUPAC Name]
1987882-63-2 [RN]
(4S)-25-cyclohexyl-2,3-didehydro-5-O-demethyl-25-de(1-methylpropyl)-3,4-dihydro-avermectin A1a
Δ2-Doramectin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 975.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.2±6.0 kJ/mol
Flash Point: 277.2±27.8 °C
Index of Refraction: 1.580
Molar Refractivity: 237.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 48559.86
ACD/KOC (pH 5.5): 78708.10
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48557.94
ACD/KOC (pH 7.4): 78704.99
Polar Surface Area: 170 Å2
Polarizability: 94.3±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 714.8±5.0 cm3

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