ChemSpider 2D Image | Aclarubicin | C42H53NO15

Aclarubicin

  • Molecular FormulaC42H53NO15
  • Average mass811.868 Da
  • Monoisotopic mass811.341492 Da
  • ChemSpider ID397638
  • defined stereocentres - 13 of 13 defined stereocentres


More details:



Featured data source



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

(1R,2R,4S)-2-Éthyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-tridésoxy-4-O-{2,6-didésoxy-4-O-[(2R,6S)-6-méthyl-5-oxotétrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl}-3-(diméthylamino)-α-L-lyxo-hex opyranosyl]oxy}-1,2,3,4,6,11-hexahydro-1-tétracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-α-L-lyxo-hexopyra nosyl]-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, (1R,2R,4S)- [ACD/Index Name]
1-naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, (1R,2R,4S)-
260-824-3 [EINECS]
4945
57576-44-0 [RN]
74KXF8I502
Aclacinomycin A
Aclacur
Aclarubicin [INN] [USAN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS000124 [DBID]
AIDS-000124 [DBID]
CCRIS 2262 [DBID]
D02756 [DBID]
KBio2_000947 [DBID]
KBio2_003515 [DBID]
KBio2_006083 [DBID]
KBioGR_001156 [DBID]
KBioSS_000947 [DBID]
NSC 208734 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:74619, CHEBI:77980
      An anthracycline antibiotic that is produced by <ital>Streptomyces galilaeus</ital> and also has potent antineoplastic activity. ChEBI CHEBI:74619, CHEBI:77980
    • Drug Status:

      USAN, INN, BAN, JAN Microsource [01503072]
    • Compound Source:

      Streptomyces galilaeus Microsource [01503072]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 897.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.7±3.0 kJ/mol
Flash Point: 496.7±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 202.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.98
ACD/KOC (pH 5.5): 16.28
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 3.91
ACD/KOC (pH 7.4): 21.37
Polar Surface Area: 217 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 569.9±5.0 cm3

Click to predict properties on the Chemicalize site






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