Structure database (LMSD)

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LM IDLMPK05000005
Common NameRifamycin (W)
Systematic Name-
Synonyms-
Exact Mass
697.3098 (neutral)    Calculate m/z:
FormulaC37H47NO12
CategoryPolyketides [PK]
Main ClassAnsamycins and related polyketides [PK05]
Sub Class-
PubChem CID6324616
KEGG IDC12044
InChIKeyHJYYPODYNSCCOU-ODRIEIDWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(4
3)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)
19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-
12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
SMILESC1(=CC2NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@
@H]([C@@H](OC)C=CO[C@]3(C)C(C4=C(C(C)=C(O)C(=C41)C=2O)O3)=O)C)C)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings5Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
661.06Topological Polar
Surface Area
205.45Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
12
 logP6.19Molar
Refractivity
186.38