BRYOSTATIN 1

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 37O2X55Y9E
EPA CompTox DTXSID8046876

Structure

InChI Key MJQUEDHRCUIRLF-YCVOQBGOSA-N
Smiles CCC/C=C/C=C/C(=O)O[C@H]1C(C[C@H]2CC(OC(=O)C[C@H](O)CC3CC(OC(C)=O)C(C)(C)[C@](O)(CC4CC(C[C@@H](O4)/C=C/C(C)(C)[C@]1(O)O2)=CC(=O)OC)O3)[C@@H](C)O)=CC(=O)OC
InChI
InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16?,30-20+,31-22+/t28-,32-,33+,34+,35?,36?,37?,38?,43+,46+,47-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H68O17
Molecular Weight 904.45
AlogP 4.28
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 240.11
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 83314-01-6
NORMAN SUSDAT
FDA SRS 37O2X55Y9E
CONTENTS