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245329-79-7 | Hexadecanamide, N-[(1R,2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]-
CAS No: 245329-79-7 Catalog No: AG002OFY MDL No:
Product Description
Catalog Number:
AG002OFY
Chemical Name:
Hexadecanamide, N-[(1R,2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]-
CAS Number:
245329-79-7
Molecular Formula:
C32H54N2O4
Molecular Weight:
530.7822
IUPAC Name:
N-[(1R,2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]hexadecanamide
InChI:
InChI=1S/C32H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-31(35)33-28(26-34-21-15-16-22-34)32(36)27-19-20-29-30(25-27)38-24-17-23-37-29/h19-20,25,28,32,36H,2-18,21-24,26H2,1H3,(H,33,35)/t28-,32-/m1/s1
InChI Key:
OTCOAZANZBJVBF-AKGWNBJDSA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@@H](c1ccc2c(c1)OCCCO2)O)CN1CCCC1
Properties
Complexity:
612
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
530.408g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
530.794g/mol
Monoisotopic Mass:
530.408g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
71A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.4
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