SPINETORAM J

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2HRU6LA8S5
EPA CompTox DTXSID3052854

Structure

InChI Key GOENIMGKWNZVDA-CGABPWNZSA-N
Smiles CCO[C@H]1[C@@H](OC)[C@H](C)O[C@H](O[C@@H]2C[C@H]3CC[C@H]4[C@@H]5CC(=O)O[C@@H](CC)CCC[C@H](O[C@H]6CC[C@@H]([C@@H](C)O6)N(C)C)[C@@H](C)C(=O)C5=C[C@H]4[C@@H]3C2)[C@@H]1OC
InChI
InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40+,41-,42-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H69N1O10
Molecular Weight 747.49
AlogP 6.1
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 10.0
Polar Surface Area 111.22
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 187166-40-1
NORMAN SUSDAT
FDA SRS 2HRU6LA8S5
PubChem 18772490
ChemSpider 34451834.0
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