ChemSpider 2D Image | (1'R,2R,4'S,6R,8'R,10'E,12'R,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~2
0,24~]pentacosa[10,14,16,22]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 | C48H72O14

(1'R,2R,4'S,6R,8'R,10'E,12'R,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.02 0,24]pentacosa[10,14,16,22]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 FormulaC48H72O14
  • Average mass873.077 Da
  • Monoisotopic mass872.492188 Da
  • ChemSpider ID4952215
  • 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

(1'R,2R,4'S,6R,8'R,10'E,12'R,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.02 0,24]pentacosa[10,14,16,22]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]
(13R)-5-O-Demethylavermectin A(sub 1a) hydrate
135681-09-3 [RN]
13-epi-Avm B(sub 1) hydrate
Avermectin A(sub 1a), 5-O-demethyl-, (13R)-, hydrate
AVERMECTIN A1A,5-O-DEMETHYL-, (13R)- (9CI)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 943.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.7±6.0 kJ/mol
Flash Point: 268.8±27.8 °C
Index of Refraction: 1.571
Molar Refractivity: 230.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37141.06
ACD/KOC (pH 5.5): 64965.91
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37140.53
ACD/KOC (pH 7.4): 64964.98
Polar Surface Area: 170 Å2
Polarizability: 91.3±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 700.9±5.0 cm3

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