ChemSpider 2D Image | (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-48-{[2-O-(3-ammonio-2,3,6-trideoxy-3-methyl-alpha-L-arabino-hexopyranosyl)-beta-D-glucopyranosyl]oxy}-40-carboxy-5,15-dichloro-18,32,35,37-tetra
hydroxy-19-{[(2R)-4-methyl-2-(methylammonio)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3
,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46 | C73H91Cl2N10O26

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-48-{[2-O-(3-ammonio-2,3,6-trideoxy-3-methyl-α-L-arabino-hexopyranosyl)-β-D-glucopyranosyl]oxy}-40-carboxy-5,15-dichloro-18,32,35,37-tetra hydroxy-19-{[(2R)-4-methyl-2-(methylammonio)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3 ,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46

  • Molecular FormulaC73H91Cl2N10O26
  • Average mass1595.459 Da
  • Monoisotopic mass1593.546631 Da
  • ChemSpider ID393334
  • Charge - Charge

    defined stereocentres - 22 of 22 defined stereocentres


More details:






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

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-48-{[2-O-(3-ammonio-2,3,6-trideoxy-3-methyl-α-L-arabino-hexopyranosyl)-β-D-glucopyranosyl]oxy}-40-carboxy-5,15-dichloro-18,32,35,37-tetra hydroxy-19-{[(2R)-4-methyl-2-(methylammonio)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3 
,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46 [ACD/IUPAC Name]
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-48-{[2-O-(3-ammonio-2,3,6-tridesoxy-3-methyl-α-L-arabino-hexopyranosyl)-β-D-glucopyranosyl]oxy}-40-carboxy-5,15-dichlor-18,32,35,37-tetra hydroxy-19-{[(2R)-4-methyl-2-(methylammonio)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3 
,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46 [German] [ACD/IUPAC Name]
3-Ammonio-2,3,6-tridésoxy-3-méthyl-α-L-arabino-hexopyranoside de (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoéthyl)-48-{[2-O-(3-ammonio-2,3,6-tridésoxy-3-méthyl-α-L-arabino-hexopyranosyl) -β-D-glucopyranosyl]oxy}-40-carboxy-5,15-dichloro-18,32,35,37-tétrahydroxy-19-{[(2R)-4-méthyl-2-(méthylammonio)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[2 6.14.2.23,6.214,17.18,12.129,33.0~10 [French] [ACD/IUPAC Name]
VAX

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 36
#H bond donors: 23
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -6.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 583 Å2
Polarizability:
Surface Tension:
Molar Volume:

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