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100079-50-3 | 3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-[(3aS,6S,6aR)-hexahydro-3a-hydroxy-5-oxo-2H-furo[3,2-b]pyrrol-6-yl]-4,6,10-trimethyl-11-oxo-, methyl ester, (2E,3E,5E,7E,9E)-
CAS No: 100079-50-3 Catalog No: AG0000UG MDL No:
Product Description
Catalog Number:
AG0000UG
Chemical Name:
3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-[(3aS,6S,6aR)-hexahydro-3a-hydroxy-5-oxo-2H-furo[3,2-b]pyrrol-6-yl]-4,6,10-trimethyl-11-oxo-, methyl ester, (2E,3E,5E,7E,9E)-
CAS Number:
100079-50-3
Molecular Formula:
C23H29NO6
Molecular Weight:
415.4795
IUPAC Name:
methyl 11-[(3aS,6S,6aR)-3a-hydroxy-5-oxo-3,4,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-6-yl]-2-ethylidene-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
InChI:
InChI=1S/C23H29NO6/c1-6-17(22(27)29-5)13-15(3)12-14(2)8-7-9-16(4)19(25)18-20-23(28,10-11-30-20)24-21(18)26/h6-9,12-13,18,20,28H,10-11H2,1-5H3,(H,24,26)/t18-,20-,23+/m1/s1
InChI Key:
UOPODNWYGYPLAE-XQFWAAQXSA-N
SMILES:
COC(=O)/C(=C/C)/C=C(/C=C(/C=C/C=C(/C(=O)[C@H]1C(=O)N[C@]2([C@@H]1OCC2)O)\C)\C)\C
Properties
Complexity:
876
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
415.199g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
415.486g/mol
Monoisotopic Mass:
415.199g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
5
XLogP3:
3.2
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