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100311-07-7 | Prosta-5,13-dien-1-oic acid, 6,9-epoxy-11-hydroxy-15-oxo-, (5Z,9α,11α,13E)- (9CI)
CAS No: 100311-07-7 Catalog No: AG0001M0 MDL No:
Product Description
Catalog Number:
AG0001M0
Chemical Name:
Prosta-5,13-dien-1-oic acid, 6,9-epoxy-11-hydroxy-15-oxo-, (5Z,9α,11α,13E)- (9CI)
CAS Number:
100311-07-7
Molecular Formula:
C20H30O5
Molecular Weight:
350.4492
IUPAC Name:
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
InChI:
InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/t16-,17-,18-,19+/m1/s1
InChI Key:
YCLHGWBUIYKBPM-MKXGPGLRSA-N
SMILES:
CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2
Properties
Complexity:
522
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
350.209g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
350.455g/mol
Monoisotopic Mass:
350.209g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
2.8
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