(4E)-5-[2-(HYDROXY{2-HYDROXY-5-METHYL-6-[3-(3,5,10'-TRIMETHYL-8'H-SPIRO[PIPERIDINE-2,4'-[3,7,12]TRIOXATRICYCLO[6.3.1.0~2,6~]DODECAN]-8'-YL)-1-PROPEN-2-YL]TETRAHYDRO-2H-PYRAN-2-YL}METHYL)-6-METHYL-2,3,U000DU000A3',3'',3A,4',6,6'',7,7A-DECAHYDRODISPIRO[FURO[3,2-B]PYRAN-5,2'-FURAN-5',2''-PYRAN]-6''-YL]-4-PENTENOIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key XGHMSEQYABFWLF-JXMROGBWSA-N
Smiles CC1CCC(OC1C(=C)CC23CC(CC(O2)C4C(O3)CC5(O4)C(CC(CN5)C)C)C)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC=CC(O9)/C=C/CCC(=O)O)C)O)O
InChI
InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)/b10-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H69NO12
Molecular Weight 827.48
AlogP 6.01
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 163.63
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 265996-93-8
NORMAN SUSDAT
CONTENTS