Structure database (LMSD)

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LM IDLMPK14000004
Common NameVancomycin (W)
Systematic Name-
Synonyms-
Exact Mass
1447.4302 (neutral)    Calculate m/z:
FormulaC66H75Cl2N9O24
CategoryPolyketides [PK]
Main ClassNon-ribosomal peptide/polyketide hybrids [PK14]
Sub Class-
PubChem CID441141
KEGG IDC06689
InChIKeyMYPYJXKWCTUITO-UTHKAUQRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14
-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,
70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-1
8-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59
(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,7
8-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H
,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49?,50-,51+,52+,53+,5
4-,56+,57+,65-,66-/m0/s1
SMILES-
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms101Rings12Aromatic Rings5Rotatable Bonds13
 van der Waals
Molecular Volume
1244.32Topological Polar
Surface Area
538.77Hydrogen
Bond Donors
19Hydrogen
Bond Acceptors
24
 logP4.11Molar
Refractivity
356.44