SPIRAMYCIN III

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0NHE9TRJ93
EPA CompTox DTXSID9023596

Structure

InChI Key HSZLKTCKAYXVBX-HHTHJJQKSA-N
Smiles CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([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)O)(C)O)N(C)C)O)CC=O)C)O[C@@H]4CC[C@@H]([C@H](O4)C)N(C)C)C
InChI
InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/b15-14+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33+,34-,37-,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H78N2O15
Molecular Weight 898.54
AlogP 3.29
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 201.45
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 24916-52-7
NORMAN SUSDAT
FDA SRS 0NHE9TRJ93
PubChem 5284621
ChemSpider 4447666.0
CONTENTS