12-O-TETRADECANOYLPHORBOL-13-ACETATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5023798

Structure

InChI Key PHEDXBVPIONUQT-RGYGYFBISA-N
Smiles CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O
InChI
InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H56O8
Molecular Weight 616.4
AlogP 5.75
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 15.0
Polar Surface Area 130.36
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 16561-29-8
NORMAN SUSDAT
PubChem 27924
ChemSpider 25977.0
CONTENTS