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130676-65-2 | L-Leucine, N-formyl-, (3S,4S,6S)-3-hexyltetrahydro-2-oxo-6-undecyl-2H-pyran-4-yl ester (9CI)
CAS No: 130676-65-2 Catalog No: AG000USP MDL No:
Product Description
Catalog Number:
AG000USP
Chemical Name:
L-Leucine, N-formyl-, (3S,4S,6S)-3-hexyltetrahydro-2-oxo-6-undecyl-2H-pyran-4-yl ester (9CI)
CAS Number:
130676-65-2
Molecular Formula:
C29H53NO5
Molecular Weight:
495.7348
IUPAC Name:
(3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate
InChI:
InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24-21-27(25(28(32)34-24)19-17-10-8-6-2)35-29(33)26(30-22-31)20-23(3)4/h22-27H,5-21H2,1-4H3,(H,30,31)/i3D3
InChI Key:
IYWNIYFHQZQPBP-HPRDVNIFSA-N
SMILES:
CCCCCCCCCCC[C@H]1C[C@H](OC(=O)[C@H](CC(C)C)NC=O)[C@@H](C(=O)O1)CCCCCC
Properties
Complexity:
579
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
498.411g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
3
Molecular Weight:
498.763g/mol
Monoisotopic Mass:
498.411g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
81.7A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
10
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