Skip Navigation Links
ScientificNameLabel
Doxorubicin
PHCD compound ID : 3426
Chemical Names :
Doxorubicin
Molecular Formula : C27H29N1O11
Molecular Weight : 543.174061
More Details :
Names & Synonyms: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione , (7S,9S)-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione , (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione , (7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-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-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone
Smiles: OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
InChi : InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
InChi Key : InChIKey=AOJJSUZBOXZQNB-TZSSRYMLSA-N
PubChem ID : 31703
Rotatable bond count : 5 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 9.150313
Hydrogen bond donor count : 6 Electric dipole moment : 4.017
XLogP : -1.899 VDW volume : 475.926876
Molecular weight : 543.174061 HOMO-LUMO gap : 7.639000
Herb list :
Refrences & Litretures:
  
478.      Journal:'Journal of Asian Natural Products Research'      Year:'2014'      Volume:'16'      Page:'1148'      DOI:'10.1080/10286020.2014.969717'      Title:'Adlumiceine methyl ester, a new alkaloid from Fumaria vaillantii'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us