STREPTOLYDIGIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6MON4029Q8
EPA CompTox DTXSID20905083

Structure

InChI Key KVTPRMVXYZKLIG-NCAOFHFGSA-N
Smiles CNC(=O)[C@@H](C)[C@H]1C(=O)/C(=C(O)/C=C/C(C)=C/[C@@H](C)[C@H]2O[C@@]3(C)O[C@H](C=C[C@@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1
InChI
InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H44N2O9
Molecular Weight 600.3
AlogP 3.3
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 150.65
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 7229-50-7
NORMAN SUSDAT
FDA SRS 6MON4029Q8
PubChem 54708748
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