ChemSpider 2D Image | Valrubicin | C34H36F3NO13

Valrubicin

  • Molecular FormulaC34H36F3NO13
  • Average mass723.644 Da
  • Monoisotopic mass723.213867 Da
  • ChemSpider ID399974

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(2S-cis)-Pentanoic Acid 2-(1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetyl)amino)-a-L-lyxo-hexopyranosyl)oxy)-2-naphthacenyl)-2-oxoethyl Ester
2C6NUM6878
2-Oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-α-L-lyxo-hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-2-tetracenyl]ethyl valerate [ACD/IUPAC Name]
2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-α-L-lyxo-hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate
2-Oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-α-L-lyxo-hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl valerate
2-Oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-tridesoxy-3-[(trifluoracetyl)amino]-α-L-lyxo-hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydro-2-tetracenyl]ethylvalerat [German] [ACD/IUPAC Name]
56124-62-0 [RN]
N-Trifluoroacetyladriamycin 14-valerate
N-Trifluoroacetyldoxorubicin 14-valerate
Pentanoic acid, 2-[(2S,4S)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-[(2,2,2-trifluoroacetyl)amino]-α-L-lyxo-hexopyranosyl]oxy]-2-naphthacenyl]-2-oxoethyl ester [ACD/Index Name]
More...

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

7750 [DBID]
AD 32 [DBID]
AD-32 [DBID]
AIDS004409 [DBID]
AIDS-004409 [DBID]
NSC 246131 [DBID]
NSC246131 [DBID]
NSC-246131 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Others MedChem Express HY-13772
      Valrubicin (AD-32) is a chemotherapy drug used to treat bladder cancer. MedChem Express
      Valrubicin (AD-32) is a chemotherapy drug used to treat bladder cancer.; Target: Others; Valrubicin is a chemotherapy drug used to treat bladder cancer. MedChem Express HY-13772
      Valrubicin (AD-32) is a chemotherapy drug used to treat bladder cancer.;Target: Valrubicin is a chemotherapy drug used to treat bladder cancer. Valrubicin is a semisynthetic analog of the anthracycline doxorubicin, and is administered by infusion directly into the bladder. MedChem Express HY-13772

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 867.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.1±3.0 kJ/mol
Flash Point: 478.6±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 164.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 826.07
ACD/KOC (pH 5.5): 4229.50
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 256.99
ACD/KOC (pH 7.4): 1315.82
Polar Surface Area: 215 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 469.8±5.0 cm3

Click to predict properties on the Chemicalize site


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