PAXILLINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3T9U9Z96L7

Structure

InChI Key ACNHBCIZLNNLRS-UBGQALKQSA-N
Smiles C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(c5c(c6ccccc6[nH]5)C4)C)O
InChI
InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H33N1O4
Molecular Weight 435.24
AlogP 3.96
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 82.55
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 57186-25-1
NORMAN SUSDAT
FDA SRS 3T9U9Z96L7
PubChem 105008
ChemSpider 94753.0
CONTENTS