Structure Database (LMSD)

HO HO HO HO HO HO HO O O O NH O
Common Name
Rifamycin W
Systematic Name
Synonyms
LM ID
LMPK05000008
Formula
C35H45NO11
Exact Mass
Calculate m/z
655.299264
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Ansamycins and related polyketides [PK05]

String Representations

InChiKey (Click to copy)
PHKOJKSYBBXXED-QZNTXWAZSA-N
InChi (Click to copy)
InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-45H,13H2,1-7H3,(H,36,47)/b9-8+,15-10-,16-11-/t14-,17+,18+,19-,21?,27-,29+,30-,31+/m0/s1
SMILES (Click to copy)
C12C(=O)C=C3NC(=O)C(C)=CC=C[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(CO)C=C(C(=O)C1=C(O)C(=C(O)C=2C3=O)C)C)O

References

Other Databases

KEGG ID
C12247
PubChem CID
11954005

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 4
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 640.93
Topological Polar Surface Area 221.92
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 3.46
Molar Refractivity 174.18

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Created at
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Updated at
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