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Home> Hot Product Listed P   > Phenol,4-cyclohexyl-2-[(4-methyl-1-piperazinyl)methyl]-
53956-04-0 structure

Phenol,4-cyclohexyl-2-[(4-methyl-1-piperazinyl)methyl]-

Iupac Name:(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;azane
CAS No.:53956-04-0
Molecular Weight:839.96
Molecular Formula:C25H20CLFO2PS+ (isomer)
Names and Identifiers
Synonyms

4-cyclohexyl-2-[(4-methylpiperazin-1-yl)methyl]phenol 4-cyclohexyl-alpha-(4-methyl-1-piperazinyl)-o-cresol AC1MI94O DTXSID00147666 HE293354 LS-55361 o-cresol, 4-cyclohexyl-alpha-(4-methyl-1-piperazinyl)- phenol, 4-cyclohexyl-2-((4-methyl-1-piperazinyl)methyl)- phenol, 4-cyclohexyl-2-((4-methyl-1-piperazinyl)methyl)- (9ci)

Inchi
InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
InChkey
ILRKKHJEINIICQ-OOFFSTKBSA-N
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N
Isomers Smiles
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@
@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7
[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N
Properties
Density
1.063
Melting Point
>200°C (dec.)
Boiling Point
221.9°Cat760mmHg
Refractive Index
49 ° (C=1.5, EtOH)
Safety and Handling
Transport
UN 3077 9 / PGIII
Reach Info
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

Computational chemical data
  • Molecular Weight:839.96g/mol
  • Molecular Formula:C25H20CLFO2PS+
  • Compound Is Canonicalized:True
  • Exact Mass:839.43
  • Monoisotopic Mass:839.43
  • Complexity:1730
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:9
  • Hydrogen Bond Acceptor Count:17
  • Topological Polar Surface Area:268A^2
  • Heavy Atom Count:59
  • Defined Atom Stereocenter Count:19
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAQCAAADxSwgAMCCAAABgCI AqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAA AA==
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  • Fax:+86-0592-5567629
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-571-86960370
  • Fax:86-571-86940780
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  • Fax:86-27-83214668
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  • Tel:86-28-85249238
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