ChemSpider 2D Image | 13-Deoxydaunorubicin | C27H31NO9

13-Deoxydaunorubicin

  • Molecular FormulaC27H31NO9
  • Average mass513.536 Da
  • Monoisotopic mass513.199890 Da
  • ChemSpider ID138507

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3S)-3-Ethyl-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-Ethyl-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]
13-Deoxydaunorubicin
3-Amino-2,3,6-tridésoxy-α-L-lyxo-hexopyranoside de (1S,3S)-3-éthyl-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-ethyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S,10S)- [ACD/Index Name]
79466-09-4 [RN]
(1S,3S)-3-ethyl-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
(8S,10S)-10-{[(2R,4S,5S,6S)-4-AMINO-5-HYDROXY-6-METHYLOXAN-2-YL]OXY}-8-ETHYL-6,8,11-TRIHYDROXY-1-METHOXY-5,7,8,9,10,12-HEXAHYDROTETRACENE-5,12-DIONE
5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy)-8-ethyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-10-((3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy)-8-ethyl-1-methoxy-6,8,11-trihydroxy-, (8S-cis)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1337886 [DBID]
C12429 [DBID]
  • Miscellaneous

    • Chemical Class:

      An aminoglycoside antibiotic that is (1<stereo>S</stereo>,3<stereo>S</stereo>)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-<stereo>a lpha</stereo>-<stereo>L</stereo>-<stereo>lyxo</stereo>-hexopyranosyl residue attached at position 1 via a glycosidic linkage. ChEBI CHEBI:31057
      An aminoglycoside antibiotic that is (1S,3S)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-a; lpha-L-lyxo-hexopyranosyl residue attach ed at position 1 via a glycosidic linkage. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31057
      An aminoglycoside antibiotic that is (1S,3S)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage. ChEBI CHEBI:31057

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

Density: 1.5±0.1 g/cm3
Boiling Point: 733.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 397.2±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 2.14
ACD/KOC (pH 7.4): 21.36
Polar Surface Area: 169 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 82.5±5.0 dyne/cm
Molar Volume: 342.7±5.0 cm3

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