ChemSpider 2D Image | (1S,2R,18R,19R,22S,25R,28R,40S)-48-(beta-D-Allopyranosyloxy)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid | C59H62Cl2N8O22

(1S,2R,18R,19R,22S,25R,28R,40S)-48-(β-D-Allopyranosyloxy)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-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-pentadecaene-40-carboxylic acid

  • Molecular FormulaC59H62Cl2N8O22
  • Average mass1306.070 Da
  • Monoisotopic mass1304.335571 Da
  • ChemSpider ID26233411

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1S,2R,18R,19R,22S,25R,28R,40S)-48-(β-D-Allopyranosyloxy)-22-(2-amino-2-oxoethyl)-5,15-dichlor-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,4 1,43-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-carbonsäure [German] [ACD/IUPAC Name]
(1S,2R,18R,19R,22S,25R,28R,40S)-48-(β-D-Allopyranosyloxy)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-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-pentadecaene-40-carboxylic acid [ACD/IUPAC Name]
(3S,6R,7R,11R,23S,26S,30aS,36R,38aR)-44-(β-D-Allopyranosyloxy)-3-(carbamoylmethyl)-10,19-dichloro-2,3,4,5,6,7,23,25,26,36,37,38,38a-tetradecahydro-7,22,28,30,32-pentahydroxy-6-(N-methyl-D-leucyl)-2,5,24,38,39-pentaoxo-1H,22H-23,36-(epiminomethano)-8,11:18,21-dietheno-13,16:31,35-di(metheno)[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine-26-carboxylic acid
Acide (1S,2R,18R,19R,22S,25R,28R,40S)-48-(β-D-allopyranosyloxy)-22-(2-amino-2-oxoéthyl)-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, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.755
Molar Refractivity: 313.4±0.4 cm3
#H bond acceptors: 30
#H bond donors: 19
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.04
ACD/LogD (pH 5.5): -4.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 486 Å2
Polarizability: 124.2±0.5 10-24cm3
Surface Tension: 111.9±5.0 dyne/cm
Molar Volume: 765.3±5.0 cm3

Click to predict properties on the Chemicalize site


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