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115625-86-0 | Acetic acid, 2-[[2-[[3-[[[3-(dodecyloxy)propyl]amino]carbonyl]-4-hydroxy-8-[[(2-methylpropoxy)carbonyl]amino]-1-naphthalenyl]oxy]ethyl]thio]-
CAS No: 115625-86-0 Catalog No: AG000GAB MDL No:
Product Description
Catalog Number:
AG000GAB
Chemical Name:
Acetic acid, 2-[[2-[[3-[[[3-(dodecyloxy)propyl]amino]carbonyl]-4-hydroxy-8-[[(2-methylpropoxy)carbonyl]amino]-1-naphthalenyl]oxy]ethyl]thio]-
CAS Number:
115625-86-0
Molecular Formula:
C35H54N2O8S
Molecular Weight:
662.8769
IUPAC Name:
2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid
InChI:
InChI=1S/C35H54N2O8S/c1-4-5-6-7-8-9-10-11-12-13-19-43-20-15-18-36-34(41)28-23-30(44-21-22-46-25-31(38)39)32-27(33(28)40)16-14-17-29(32)37-35(42)45-24-26(2)3/h14,16-17,23,26,40H,4-13,15,18-22,24-25H2,1-3H3,(H,36,41)(H,37,42)(H,38,39)
InChI Key:
URVQMQKAWUMVRA-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCOCCCNC(=O)c1cc(OCCSCC(=O)O)c2c(c1O)cccc2NC(=O)OCC(C)C
EC Number:
420-730-7
Properties
Complexity:
847
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
662.36g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
662.883g/mol
Monoisotopic Mass:
662.36g/mol
Rotatable Bond Count:
26
Topological Polar Surface Area:
169A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.6
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