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122069-63-0 | 5,7,9-Hexadecatrienedioic acid, 11-[[(2R)-2-amino-2-carboxyethyl]thio]-12-hydroxy-, (5Z,7E,9E,11R,12S)-
CAS No: 122069-63-0 Catalog No: AG0016Q3 MDL No:
Product Description
Catalog Number:
AG0016Q3
Chemical Name:
5,7,9-Hexadecatrienedioic acid, 11-[[(2R)-2-amino-2-carboxyethyl]thio]-12-hydroxy-, (5Z,7E,9E,11R,12S)-
CAS Number:
122069-63-0
Molecular Formula:
C19H29NO7S
Molecular Weight:
415.5011
IUPAC Name:
(5Z,7E,9E,11R,12S)-11-[(2R)-2-amino-2-carboxyethyl]sulfanyl-12-hydroxyhexadeca-5,7,9-trienedioic acid
InChI:
InChI=1S/C19H29NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-5-7-11-17(22)23/h1-4,6,10,14-16,21H,5,7-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,10-6+/t14-,15-,16+/m0/s1
InChI Key:
LDJCPGIDJQSRGG-XFJBKEMKSA-N
SMILES:
OC(=O)CCC/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N
Properties
Complexity:
575
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
3
Exact Mass:
415.166g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
415.501g/mol
Monoisotopic Mass:
415.166g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
183A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.2
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