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130273-87-9 | 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl]-, 1-methylethyl ester, (5Z)-
CAS No: 130273-87-9 Catalog No: AG000U77 MDL No:MFCD05863953
Product Description
Catalog Number:
AG000U77
Chemical Name:
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl]-, 1-methylethyl ester, (5Z)-
CAS Number:
130273-87-9
Molecular Formula:
C26H38O5
Molecular Weight:
430.5769
MDL Number:
MFCD05863953
IUPAC Name:
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
InChI:
InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,16-17,19,21-25,27-29H,4,9,12-15,18H2,1-2H3/b8-3-,17-16+/t21-,22-,23-,24+,25-/m1/s1
InChI Key:
JGZRPRSJSQLFBO-DYZSFVSISA-N
SMILES:
CC(OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@@H](CCc1ccccc1)O)O)C
Properties
Complexity:
564
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
2
Exact Mass:
430.272g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
430.585g/mol
Monoisotopic Mass:
430.272g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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