ChemSpider 2D Image | (2R,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-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[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 | C48H74O14

(2R,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-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[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 FormulaC48H74O14
  • Average mass875.093 Da
  • Monoisotopic mass874.507874 Da
  • ChemSpider ID23335294

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 20 of 20 defined stereocentres

More details:

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

(2R,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-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[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]
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,19S,20R,20aR,20bR)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-3',4',5',6,6',10,11,14,15,17,19,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside
1135339-49-9 [RN]
δ2,3-(4S)-Ivermectin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 949.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.7±6.0 kJ/mol
Flash Point: 270.1±27.8 °C
Index of Refraction: 1.565
Molar Refractivity: 230.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31474.00
ACD/KOC (pH 5.5): 57705.68
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31472.76
ACD/KOC (pH 7.4): 57703.40
Polar Surface Area: 170 Å2
Polarizability: 91.5±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 708.4±5.0 cm3

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