MIDECAMYCIN A3

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1QL85L60JZ

Structure

InChI Key POOQYAXQHUANTP-BCGBQJBESA-N
Smiles CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)C
InChI
InChI=1S/C41H65NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-27,29,33-40,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H65N1O15
Molecular Weight 811.44
AlogP 2.98
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 202.89
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 36025-69-1
NORMAN SUSDAT
FDA SRS 1QL85L60JZ
PubChem 6445465
ChemSpider 4949166.0
CONTENTS