Structure Database (LMSD)

Common Name
(13S)-13-Dihydrodaunorubicin
Systematic Name
Synonyms
LM ID
LMPK13050005
Status
Active
Exact Mass
Calculate m/z
529.194799
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HJEZFVLKJYFNQW-PRFXOSGESA-N
InChi (Click to copy)
InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11-,14-,16-,17-,22+,27-/m0/s1
SMILES (Click to copy)
C12C[C@@](C[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](N)C3)C)C1=C(O)C1=C(C(=O)C3C(=C(OC)C=CC=3)C1=O)C=2O)(O)[C@@H](O)C

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 469.84
Topological Polar Surface Area 191.07
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.54
Molar Refractivity 134.41

Admin

Created at
-
Updated at
-