ChemSpider 2D Image | (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-Amino-5,5-dihydroxy-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-(meth ylamino)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~.2~14,1 7~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentac | C66H75Cl2N9O25

(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-Amino-5,5-dihydroxy-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-(meth ylamino)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[26.14.2.23,6.214,1 7.18,12.129,33.010,25.034,39]pentac

  • Molecular FormulaC66H75Cl2N9O25
  • Average mass1465.253 Da
  • Monoisotopic mass1463.425171 Da
  • ChemSpider ID393380

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-Amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichlor-18,32,35,37-tetrahydroxy-19-{[(2R)-4-methyl-2-(methy ;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[26.14.2.23,6.214,17 .18,12.129,33.010,25.034,39]pentaco [German] [ACD/IUPAC Name]
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-Amino-5,5-dihydroxy-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-(meth ;ylamino)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[26.14.2.23,6.214,1 7.18,12.129,33.010,25.034,39]pentac [ACD/IUPAC Name]
Acide (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-amino-5,5-dihydroxy-4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoéthyl)-5,15-dichloro-18,32,35,37-tétrahydroxy-19-{[(2R)-4-méthyl-2 ;-(méthylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6. 214,17.18,12.129,33.010,25.034,39] [French] [ACD/IUPAC Name]
140932-79-2 [RN]
Balhimycin
BMY

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: 1.743
Molar Refractivity: 352.4±0.4 cm3
#H bond acceptors: 34
#H bond donors: 22
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -5.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 551 Å2
Polarizability: 139.7±0.5 10-24cm3
Surface Tension: 109.0±5.0 dyne/cm
Molar Volume: 871.5±5.0 cm3

Click to predict properties on the Chemicalize site


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