Structure database (LMSD)

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LM IDLMPK04000028
Common NameMegalomicin C1
Systematic Name-
Synonyms-
Exact Mass
960.5770 (neutral)    Calculate m/z:
FormulaC48H84N2O17
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID443562
KEGG IDC11987
InChIKeyNGOSGEYHKQYUTN-XIBKBKGSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H84N2O17/c1-18-34-48(13,58)41(56)25(4)37(53)23(2)21-46(11,67-35-20-3
3(50(16)17)38(54)28(7)60-35)42(65-45-39(55)32(49(14)15)19-24(3)59-45)26(5)40(27(
6)44(57)63-34)64-36-22-47(12,66-31(10)52)43(29(8)61-36)62-30(9)51/h23-29,32-36,3
8-43,45,54-56,58H,18-22H2,1-17H3/t23-,24-,25+,26+,27-,28+,29+,32+,33-,34-,35+,36
+,38+,39-,40+,41-,42-,43+,45+,46-,47-,48-/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)C)[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 Atoms67Rings4Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
950.39Topological Polar
Surface Area
247.03Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
19
 logP7.88Molar
Refractivity
251.08