13-{[4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0¹,¹?.0?,?]HEXADECANE-5-CARBOXYLIC ACID

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

Structure

InChI Key OMHUCGDTACNQEX-OSHKXICASA-N
Smiles C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
InChI
InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H50O13
Molecular Weight 642.33
AlogP -0.2
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 215.83
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 41093-60-1
NORMAN SUSDAT
PubChem 16401639
CONTENTS