ChemSpider 2D Image | (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2R)-2-Butanyl]-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[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-4-(dimethylamino)-3-O-methyl-alpha-L-lyxo-hexopyranosyl]-alpha-L-arabino-hexopyranoside | C50H77NO13

(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2R)-2-Butanyl]-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[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-4-(dimethylamino)-3-O-methyl-α-L-lyxo-hexopyranosyl]-α-L-arabino-hexopyranoside

  • Molecular FormulaC50H77NO13
  • Average mass900.145 Da
  • Monoisotopic mass899.539490 Da
  • ChemSpider ID23170863

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 19 of 20 defined stereocentres

More details:

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

(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2R)-2-Butanyl]-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[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-4-(dimethylamino)-3-O-methyl-α-L-lyxo-hexopyranosyl]-α-L-arabino-hexopyranoside [ACD/IUPAC Name]
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-6-(butan-2-yl)-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL408302/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 935.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.3±6.0 kJ/mol
Flash Point: 519.3±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 242.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 287.53
ACD/KOC (pH 5.5): 427.43
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 14644.47
ACD/KOC (pH 7.4): 21770.18
Polar Surface Area: 153 Å2
Polarizability: 96.0±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 742.6±5.0 cm3

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