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100648-29-1 | Prosta-5,13-dien-1-oic acid, 9,15-dihydroxy-11-methylene-, (5Z,9α,13E,15S)-
CAS No: 100648-29-1 Catalog No: AG0002KV MDL No:MFCD03411989
Product Description
Catalog Number:
AG0002KV
Chemical Name:
Prosta-5,13-dien-1-oic acid, 9,15-dihydroxy-11-methylene-, (5Z,9α,13E,15S)-
CAS Number:
100648-29-1
Molecular Formula:
C21H34O4
Molecular Weight:
350.4923
MDL Number:
MFCD03411989
IUPAC Name:
(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-methylidenecyclopentyl]hept-5-enoic acid
InChI:
InChI=1S/C21H34O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,17-20,22-23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19+,20-/m0/s1
InChI Key:
ROZAFJXVUNORLT-SFIVEXQWSA-N
SMILES:
CCCCC[C@@H](/C=C/[C@H]1C(=C)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
2
Exact Mass:
350.246g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
350.499g/mol
Monoisotopic Mass:
350.246g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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