ChemSpider 2D Image | (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-2-[(3-amino-2,3,6-trideoxy-3-methyl-alpha-L-arabino-hexopyranosyl)oxy]-5,15-dichloro-48-(beta-D-glucopyranosyloxy)-18,32,35,37-tetrahydroxy-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 | C66H75Cl2N9O24

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-2-[(3-amino-2,3,6-trideoxy-3-methyl-α-L-arabino-hexopyranosyl)oxy]-5,15-dichloro-48-(β-D-glucopyranosyloxy)-18,32,35,37-tetrahydroxy-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 FormulaC66H75Cl2N9O24
  • Average mass1449.254 Da
  • Monoisotopic mass1447.430176 Da
  • ChemSpider ID10249896
  • defined stereocentres - 18 of 18 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)-2-[(3-amino-2,3,6-trideoxy-3-methyl-α-L-arabino-hexopyranosyl)oxy]-5,15-dichloro-48-(β-D-glucopyranosyloxy)-18,32,35,37-tetrahydroxy-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]
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-2-[(3-amino-2,3,6-trideoxy-3-methyl-α-L-arabino-hexopyranosyl)oxy]-5,15-dichloro-48-(β-D-glucopyranosyloxy)-18,32,35,37-tetrahydroxy-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
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-Amino-2-oxoethyl)-2-[(3-amino-2,3,6-tridesoxy-3-methyl-α-L-arabino-hexopyranosyl)oxy]-5,15-dichlor-48-(β-D-glucopyranosyloxy)-18,32,35,37-tetrahydroxy-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-pentadecaen-40-carbonsäure [German] [ACD/IUPAC Name]
Acide (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoéthyl)-2-[(3-amino-2,3,6-tridésoxy-3-méthyl-α-L-arabino-hexopyranosyl)oxy]-5,15-dichloro-48-(β-D-glucopyranosyloxy)-18,32,35,37-tétrahydro xy-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),3 0,32,34,36,38,46,49-pentadécaène-40-carboxyl [French] [ACD/IUPAC Name]
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-{[(2R)-4-methyl-2-(methy
).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
118373-81-2 [RN]
chloroorienticin B
lamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17

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: -1.05
ACD/LogD (pH 5.5): -5.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.93
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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