ChemSpider 2D Image | (1'R,5S,6R,10'E,12'S,13'S,14'E,16'E,21'R,24'S)-6-[(2R)-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[10,14,16,22]tetraen]-12'-yl 4-O-[4-(1-azetidinyl)-2,4,6-trideoxy-3-O-methyl-alpha-L-lyxo-hexopyranosyl]-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside | C51H79NO13

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

  • Molecular FormulaC51H79NO13
  • Average mass914.172 Da
  • Monoisotopic mass913.555115 Da
  • ChemSpider ID8323227

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 20 defined stereocentres

More details:

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

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 945.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.2±6.0 kJ/mol
Flash Point: 525.9±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 244.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 136.26
ACD/KOC (pH 5.5): 176.44
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 4010.14
ACD/KOC (pH 7.4): 5192.75
Polar Surface Area: 153 Å2
Polarizability: 97.1±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 746.5±5.0 cm3

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