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265996-92-7 | 4-Pentenoic acid, 5-[(2R,2'R,2''R,3aS,6S,6''S,7aS)-2-[(S)-[(2R,3R,5S,6S)-6-[1-[[(2R,3'R,3aS,5S,5'S,7R,9R,9aS)-hexahydro-3',5',7-trimethylspiro[5,9-epoxy-2H-furo[3,2-b]oxocin-2,2'-piperidin]-5(3H)-yl]methyl]ethenyl]tetrahydro-2-hydroxy-3,5-dimethyl-2H-pyran-2-yl]hydroxymethyl]-2,3,3',3a,4',5'',6,6'',7,7a-decahydro-4'',6-dimethyldispiro[5H-furo[3,2-b]pyran-5,2'(5'H)-furan-5',2''-[2H]pyran]-6''-yl]-, (4E)-
CAS No: 265996-92-7 Catalog No: AG002TTD MDL No:
Product Description
Catalog Number:
AG002TTD
Chemical Name:
4-Pentenoic acid, 5-[(2R,2'R,2''R,3aS,6S,6''S,7aS)-2-[(S)-[(2R,3R,5S,6S)-6-[1-[[(2R,3'R,3aS,5S,5'S,7R,9R,9aS)-hexahydro-3',5',7-trimethylspiro[5,9-epoxy-2H-furo[3,2-b]oxocin-2,2'-piperidin]-5(3H)-yl]methyl]ethenyl]tetrahydro-2-hydroxy-3,5-dimethyl-2H-pyran-2-yl]hydroxymethyl]-2,3,3',3a,4',5'',6,6'',7,7a-decahydro-4'',6-dimethyldispiro[5H-furo[3,2-b]pyran-5,2'(5'H)-furan-5',2''-[2H]pyran]-6''-yl]-, (4E)-
CAS Number:
265996-92-7
Molecular Formula:
C48H73NO12
Molecular Weight:
856.0927
InChI:
InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52-53H,5,10,12-15,17-25H2,1-4,6-8H3,(H,50,51)
InChI Key:
FWMJPUBOGPIFOU-UHFFFAOYSA-N
SMILES:
OC(=O)CC/C=C/[C@@H]1CC(=C[C@@]2(O1)CC[C@]1(O2)O[C@H]2C[C@@H](O[C@H]2C[C@@H]1C)[C@@H]([C@]1(O)O[C@@H]([C@H](C[C@H]1C)C)C(=C)C[C@@]12C[C@H](C)C[C@@H](O1)[C@H]1[C@@H](O2)C[C@]2(O1)NC[C@H](C[C@H]2C)C)O)C
Properties
Complexity:
1740
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
855.513g/mol
Formal Charge:
0
Heavy Atom Count:
61
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
856.107g/mol
Monoisotopic Mass:
855.513g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
164A^2
Undefined Atom Stereocenter Count:
20
Undefined Bond Stereocenter Count:
1
XLogP3:
3.8
Literature
| Title | Journal |
|---|---|
| In vivo arrhythmogenicity of the marine biotoxin azaspiracid-2 in rats. | Archives of toxicology 20140201 |
| Isolation of azaspiracid-2 from a marine sponge Echinoclathria sp. as a potent cytotoxin. | Toxicon : official journal of the International Society on Toxinology 20090501 |
| Marine toxins and the cytoskeleton: azaspiracids. | The FEBS journal 20081201 |
| Detection of diarrheic shellfish poisoning and azaspiracid toxins in Moroccan mussels: comparison of the LC-MS method with the commercial immunoassay kit. | Marine drugs 20081201 |
| Azaspiracid substituent at C1 is relevant to in vitro toxicity. | Chemical research in toxicology 20080901 |
| Total synthesis and confirmation of the revised structures of azaspiracid-2 and azaspiracid-3. | Angewandte Chemie (International ed. in English) 20060410 |
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