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Dodecanamide,N-(4-hydroxyphenyl)-12-[[(octadecylamino)carbonyl]amino]- structure
Dodecanamide,N-(4-hydroxyphenyl)-12-[[(octadecylamino)carbonyl]amino]- structure

Dodecanamide,N-(4-hydroxyphenyl)-12-[[(octadecylamino)carbonyl]amino]-

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CAS No.:71989-38-3
Molecular Weight:459.542
1. Names and Identifiers
1.1 Name
Dodecanamide,N-(4-hydroxyphenyl)-12-[[(octadecylamino)carbonyl]amino]-
1.2 CAS No.
71989-38-3
1.3 CID
10895791
1.4 EINECS(EC#)
255-305-3
1.5 Molecular Formula
C29H37NO7 (isomer)
1.6 Inchi
InChI=1S/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1
1.7 InChkey
JAUKCFULLJFBFN-VWLOTQADSA-N
1.8 Canonical Smiles
CC(C)(C)OC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
2. 3D Conformer
3. Properties
3.1 Density
1.805
3.2 Melting Point
153-156℃
3.3 Refractive Index
-30 ° (C=1, DMF)
3.4 Alpha
-28 o (C=1, DMF)
4. Safety and Handling
4.1 Risk Statements
36/37/38
4.2 Safety Statements
26
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:459.542g/mol
  • Molecular Formula:C29H37NO7
  • Compound Is Canonicalized:True
  • Exact Mass:459.205
  • Monoisotopic Mass:459.205
  • Complexity:673
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:84.9A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGABUAAAHgAQCAAADWzhmAYyDoLABgCI AiDSGAACCAAgIAAIiIGOCIkOJjKEsTuOeCCk1hEYqAeYyPCOoAAAAAAQAABAAAAAACAAAQAACAAA AA==
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