2-{[4-HYDROXY-6-(HYDROXYMETHYL)-2-{5',7,9,13-TETRAMETHYL-5-OXASPIRO[PENTACYCLO[10.8.0.0²,?.0?,?.0¹³,¹?]ICOSANE-6,2'-PIPERIDIN]-18-ENEOXY}-5-[(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY]OXAN-3-YL]OXY}-6-METHYLOXANE-3,4,5-TRIOL

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID00942456

Structure

InChI Key MBWUSSKCCUMJHO-ZGXDEBHDSA-N
Smiles C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CN8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H73NO15
Molecular Weight 867.5
AlogP 0.81
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 7.0
Polar Surface Area 238.48
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 20311-51-7
NORMAN SUSDAT
PubChem 73611
ChemSpider 66278.0
CONTENTS