ChemSpider 2D Image | (1S,2R,18R,19R,22S,28R)-22-(2-Amino-2-oxoethyl)-48-{[2-O-(3-amino-2,3,6-trideoxy-3-methylhexopyranosyl)hexopyranosyl]oxy}-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,2
6,42,44-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),30,32,34,36,38,46,49-pentadecaene-40-carb
oxylic acid | C66H75Cl2N9O24

(1S,2R,18R,19R,22S,28R)-22-(2-Amino-2-oxoethyl)-48-{[2-O-(3-amino-2,3,6-trideoxy-3-methylhexopyranosyl)hexopyranosyl]oxy}-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,2 6,42,44-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),30,32,34,36,38,46,49-pentadecaene-40-carb oxylic acid

  • Molecular FormulaC66H75Cl2N9O24
  • Average mass1449.254 Da
  • Monoisotopic mass1447.430176 Da
  • ChemSpider ID4932317
  • defined stereocentres - 7 of 18 defined stereocentres


More details:






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

(1S,2R,18R,19R,22S,28R)-22-(2-Amino-2-oxoethyl)-48-{[2-O-(3-amino-2,3,6-trideoxy-3-methylhexopyranosyl)hexopyranosyl]oxy}-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,2 ;6,42,44-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),30,32,34,36,38,46,49-pentadecaene-40-carb oxylic acid [ACD/IUPAC Name]
(1S,2R,18R,19R,22S,28R)-22-(2-Amino-2-oxoethyl)-48-{[2-O-(3-amino-2,3,6-tridesoxy-3-methylhexopyranosyl)hexopyranosyl]oxy}-5,15-dichlor-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,2 ;6,42,44-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),30,32,34,36,38,46,49-pentadecaen-40-carbo nsäure [German] [ACD/IUPAC Name]
Acide (1S,2R,18R,19R,22S,28R)-22-(2-amino-2-oxoéthyl)-48-{[2-O-(3-amino-2,3,6-tridésoxy-3-méthylhexopyranosyl)hexopyranosyl]oxy}-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-méthyl-D-leucyl)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),30,32,34,36,38,46,49-pentadécaène-
 40-carboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 350.8±0.4 cm3
#H bond acceptors: 33
#H bond donors: 21
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -1.44
ACD/LogD (pH 5.5): -5.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 530 Å2
Polarizability: 139.1±0.5 10-24cm3
Surface Tension: 105.1±5.0 dyne/cm
Molar Volume: 874.7±5.0 cm3

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