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265996-93-8 | 4-Pentenoic acid, 5-[(2R,2'R,2''R,3aS,6S,6''S,7aS)-2-[(S)-[(2R,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-5-methyl-2H-pyran-2-yl]hydroxymethyl]-2,3,3',3a,4',5'',6,6'',7,7a-decahydro-6-methyldispiro[5H-furo[3,2-b]pyran-5,2'(5'H)-furan-5',2''-[2H]pyran]-6''-yl]-, (4E)-
CAS No: 265996-93-8 Catalog No: AG002TTC MDL No:
Product Description
Catalog Number:
AG002TTC
Chemical Name:
4-Pentenoic acid, 5-[(2R,2'R,2''R,3aS,6S,6''S,7aS)-2-[(S)-[(2R,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-5-methyl-2H-pyran-2-yl]hydroxymethyl]-2,3,3',3a,4',5'',6,6'',7,7a-decahydro-6-methyldispiro[5H-furo[3,2-b]pyran-5,2'(5'H)-furan-5',2''-[2H]pyran]-6''-yl]-, (4E)-
CAS Number:
265996-93-8
Molecular Formula:
C46H69NO12
Molecular Weight:
828.0396
InChI:
InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)
InChI Key:
XGHMSEQYABFWLF-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)CC[C@@H]([C@H](O1)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)C)O
Properties
Complexity:
1660
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
827.482g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
828.053g/mol
Monoisotopic Mass:
827.482g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
164A^2
Undefined Atom Stereocenter Count:
19
Undefined Bond Stereocenter Count:
1
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Marine toxins and the cytoskeleton: azaspiracids. | The FEBS journal 20081201 |
| 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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