Structure database (LMSD)

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LM IDLMPK04000029
Common NameMegalomicin C2
Systematic Name-
Synonyms-
Exact Mass
974.5927 (neutral)    Calculate m/z:
FormulaC49H86N2O17
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID443563
KEGG IDC11988
InChIKeyUAXBWJGWBJFVPK-ADJRBOKUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-3
3(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(
7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-3
4,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/t24-,25-,26+,27+,28-,29+,30+,32+,33-,3
4-,36+,37+,39+,40-,41+,42-,43-,44+,46+,47-,48-,49-/m1/s1
SMILESO1[C@@H](O[C@]2(C)C[C@@H](C)C(=O)[C@H](C)[C@H]([C@@](O)(C)[C@@H](CC)OC(=O)[C@H](
C)[C@@H](O[C@@H]3O[C@H]([C@H](OC(=O)CC)[C@@](OC(=O)C)(C)C3)C)[C@H](C)[C@H]2O[C@@
H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C)O)C[C@@H](N(C)C)[C@@H](O)[C@@H]1C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms68Rings4Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
967.69Topological Polar
Surface Area
247.03Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
19
 logP8.27Molar
Refractivity
255.70