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100307-96-8 | Prosta-4,13-dien-1-oic acid, 5,9-epoxy-11,15-dihydroxy-, (4Z,9α,11α,13E,15S)- (9CI)
CAS No: 100307-96-8 Catalog No: AG0001KA MDL No:
Product Description
Catalog Number:
AG0001KA
Chemical Name:
Prosta-4,13-dien-1-oic acid, 5,9-epoxy-11,15-dihydroxy-, (4Z,9α,11α,13E,15S)- (9CI)
CAS Number:
100307-96-8
Molecular Formula:
C20H32O5
Molecular Weight:
352.4651
IUPAC Name:
(4Z)-4-[(4aR,6R,7aS)-6-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-ylidene]butanoic acid
InChI:
InChI=1S/C20H32O5/c1-2-3-4-6-14(21)9-11-16-17-12-10-15(7-5-8-20(23)24)25-19(17)13-18(16)22/h7,9,11,14,16-19,21-22H,2-6,8,10,12-13H2,1H3,(H,23,24)/b11-9+,15-7-/t14-,16?,17+,18+,19-/m0/s1
InChI Key:
PUQDBCHQWPJZPM-TZLQXYFNSA-N
SMILES:
CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1CC/C(=C/CCC(=O)O)/O2)O
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
2
Exact Mass:
352.225g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
352.471g/mol
Monoisotopic Mass:
352.225g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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