(2S,3S,4S,5R,6R)-6-{[(4S,6AR,6BS,8R,8AR,9R,10R,14BR)-9-(ACETYLOXY)-8-HYDROXY-4,8A-BIS(HYDROXYMETHYL)-4,6A,6B,11,11,14B-HEXAMETHYL-10-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-YL]OXY}-4-HYDROXY-3,5-BIS({[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY})OXANE-2-CARBOXYLIC ACID

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

Structure

InChI Key AXNVHPCVMSNXNP-PRYDNQMVSA-N
Smiles CC=C(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CCC(O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)C5CC[C@@]34C)C2CC1(C)C
InChI
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32?,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C55H86O24
Molecular Weight 1130.55
AlogP -1.32
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 14.0
Polar Surface Area 388.04
Heavy Atoms 79.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 6540443
ChemSpider 5022817.0
CONTENTS