ChemSpider 2D Image | Doxorubicinol | C27H31NO11

Doxorubicinol

  • Molecular FormulaC27H31NO11
  • Average mass545.535 Da
  • Monoisotopic mass545.189697 Da
  • ChemSpider ID75768
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1S,3S)-3-[(1S)-1,2-Dihydroxyethyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranoside [ACD/IUPAC Name]
(1S,3S)-3-[(1S)-1,2-Dihydroxyethyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl-3-amino-2,3,6-tridesoxy-α-L-lyxo-hexopyranosid [German] [ACD/IUPAC Name]
3-Amino-2,3,6-tridésoxy-α-L-lyxo-hexopyranoside de (1S,3S)-3-[(1S)-1,2-dihydroxyéthyl]-3,5,12-trihydroxy-10-méthoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracényle [French] [ACD/IUPAC Name]
5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-8-[(1S)-1,2-dihydroxyethyl]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S,10S)- [ACD/Index Name]
54193-28-1 [RN]
Doxorubicinol
(1S,3S)-3-[(1S)-1,2-dihydroxyethyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranoside
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-oxan-2-yl]oxy-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HUH05KI4CF [DBID]
RP 27706 [DBID]
UNII:HUH05KI4CF [DBID]
UNII-HUH05KI4CF [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of tetracenequinones that is the major metabolite of the anthracycline doxorubicin, a chemotherapeutic agent effective against a broad range of malignant neoplasms. It is thought to exhibit cardiotoxic properties. ChEBI CHEBI:133817

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

Density: 1.6±0.1 g/cm3
Boiling Point: 828.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.2±3.0 kJ/mol
Flash Point: 455.0±34.3 °C
Index of Refraction: 1.717
Molar Refractivity: 132.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 2.01
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.61
Polar Surface Area: 209 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 98.8±5.0 dyne/cm
Molar Volume: 337.7±5.0 cm3

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