(3,4,5-trihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{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}oxan-2-yl)methyl acetate
AlkaPlorer ID: AK113998
Synonym: None
IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
Structure
SMILES: CC(=O)OC[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/C47H75NO17/c1-20-9-14-47(48-17-20)21(2)32-29(65-47)16-28-26-8-7-24-15-25(10-12-45(24,5)27(26)11-13-46(28,32)6)60-44-41(64-42-37(55)35(53)33(51)22(3)59-42)39(57)40(30(18-49)61-44)63-43-38(56)36(54)34(52)31(62-43)19-58-23(4)50/h7,20-22,25-44,48-49,51-57H,8-19H2,1-6H3/t20-,21+,22+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37-,38-,39+,40-,41-,42+,43+,44-,45+,46+,47-/m1/s1
InChIKey: FDTJDRLTMBXSDC-QSZCYIDJSA-N
Source
Properties Information
Molecule Weight: 926.107
TPSA？: 264.78
MolLogP？: 0.3579000000000117
Number of H-Donors: 9
Number of H-Acceptors: 18
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Botrytis cinerea | Botrytis cinerea | GI | 49.0 | % | 10.1021/jf200093q |