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160219-89-6 | 4,17,27-Hentriacontatriene-2,20,30-triynoic acid, 29-hydroxy-, (4Z,17Z,27E)-
CAS No: 160219-89-6 Catalog No: AG001RRP MDL No:
Product Description
Catalog Number:
AG001RRP
Chemical Name:
4,17,27-Hentriacontatriene-2,20,30-triynoic acid, 29-hydroxy-, (4Z,17Z,27E)-
CAS Number:
160219-89-6
Molecular Formula:
C31H44O3
Molecular Weight:
464.6793
IUPAC Name:
(4Z,17Z,27E,29R)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid
InChI:
InChI=1S/C31H44O3/c1-2-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h1,6,8,23,25-26,28,30,32H,3-5,7,9-11,13,15-22,24H2,(H,33,34)/b8-6-,25-23-,28-26+/t30-/m0/s1
InChI Key:
ACNZSZPAYNDIRJ-FPSGETDVSA-N
SMILES:
C#CC(/C=C/CCCCCC#CC/C=C\CCCCCCCCCCC/C=C\C#CC(=O)O)O
Properties
Complexity:
779
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
3
Exact Mass:
464.329g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
464.69g/mol
Monoisotopic Mass:
464.329g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.1
Literature
| Title | Journal |
|---|---|
| Corticatic acids D and E, polyacetylenic geranylgeranyltransferase type I inhibitors, from the marine sponge Petrosia corticata. | Journal of natural products 20020901 |
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