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145177-62-4 | Oxacyclohexadeca-3,5,9,13-tetraen-2-one, 8-hydroxy-3,5,7-trimethyl-16-[(1S,3E,6S,7R,8S,9R,10S)-6,8,10-trihydroxy-1,7,9-trimethyl-3-undecen-1-yl]-, (3E,5E,7R,8R,9E,13E,16S)-
CAS No: 145177-62-4 Catalog No: AG001KNJ MDL No:
Product Description
Catalog Number:
AG001KNJ
Chemical Name:
Oxacyclohexadeca-3,5,9,13-tetraen-2-one, 8-hydroxy-3,5,7-trimethyl-16-[(1S,3E,6S,7R,8S,9R,10S)-6,8,10-trihydroxy-1,7,9-trimethyl-3-undecen-1-yl]-, (3E,5E,7R,8R,9E,13E,16S)-
CAS Number:
145177-62-4
Molecular Formula:
C32H52O6
Molecular Weight:
532.7517
IUPAC Name:
8-hydroxy-3,5,7-trimethyl-18-(5,7,9-trihydroxy-6,8-dimethyldecan-2-yl)-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
InChI:
InChI=1S/C32H52O6/c1-21-19-23(3)28(34)15-13-11-9-8-10-12-14-16-30(38-32(37)24(4)20-21)22(2)17-18-29(35)26(6)31(36)25(5)27(7)33/h8,10,12-15,19-20,22-23,25-31,33-36H,9,11,16-18H2,1-7H3
InChI Key:
BLYZUBYBBZIPIQ-UHFFFAOYSA-N
SMILES:
O[C@H]([C@H]([C@H]([C@@H]([C@@H](O)C)C)O)C)C/C=C/C[C@@H]([C@@H]1C/C=C/CC/C=C/[C@H]([C@@H](/C=C(/C=C(/C(=O)O1)\C)\C)C)O)C
Properties
Complexity:
854
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
532.376g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
532.762g/mol
Monoisotopic Mass:
532.376g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
9
Undefined Bond Stereocenter Count:
5
XLogP3:
6.2
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