ChemSpider 2D Image | (1'R,2R,4'S,10'E,14'E,16'E,21'R)-6-sec-Butyl-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[10,14,16,22 ]tetraen]-12'-yl (4xi)-2,6-dideoxy-4-O-[(4xi)-2,6-dideoxy-3-O-methyl-alpha-L-threo-hexopyranosyl]-3-O-methyl-alpha-L-threo-hexopyranoside | C48H74O14

(1'R,2R,4'S,10'E,14'E,16'E,21'R)-6-sec-Butyl-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[10,14,16,22 ]tetraen]-12'-yl (4ξ)-2,6-dideoxy-4-O-[(4ξ)-2,6-dideoxy-3-O-methyl-α-L-threo-hexopyranosyl]-3-O-methyl-α-L-threo-hexopyranoside

  • Molecular FormulaC48H74O14
  • Average mass875.093 Da
  • Monoisotopic mass874.507874 Da
  • ChemSpider ID4932475

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 20 defined stereocentres

More details:

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

(1'R,2R,4'S,10'E,14'E,16'E,21'R)-6-sec-Butyl-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[10,14,16,22 ]tetraen]-12'-yl (4ξ)-2,6-dideoxy-4-O-[(4ξ)-2,6-dideoxy-3-O-methyl-α-L-threo-hexopyranosyl]-3-O-methyl-α-L-threo-hexopyranoside [ACD/IUPAC Name]
22,23-Dihydro C-076B1
22,23-dihydroavermectin B1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 940.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.2±6.0 kJ/mol
Flash Point: 267.3±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: 6.61
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30848.05
ACD/KOC (pH 5.5): 56881.81
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30847.61
ACD/KOC (pH 7.4): 56881.00
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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