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T6778855 structure
T6778855 structure

T6778855

Iupac Name:6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,
6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,
9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CAS No.: 472-61-7
Molecular Weight:596.83848
Modify Date.: 2022-03-06 01:43
1. Names and Identifiers
1.1 Name
T6778855
1.2 Synonyms

4-(2-cyclohexylpyrrolidine-1-carbonyl)-1-(2-nitrophenyl)piperidine MCULE-1703080733 MOLPORT-009-088-008 Z738147206

1.3 CAS No.
472-61-7
1.4 CID
5281224
1.5 Molecular Formula
C17H16ClN3O2S2 (isomer)
1.6 Inchi
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
1.7 InChkey
MQZIGYBFDRPAKN-UWFIBFSHSA-N
1.8 Canonical Smiles
CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
1.9 Isomers Smiles
CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C
2. Properties
3.1 Melting point
215-216℃
3.1 Refractive index
1.595
3.1 Vapour pressure
1.14E-27mmHg at 25°C
3.1 Precise Quality
596.38700
3.1 PSA
74.60000
3.1 logP
8.90540
3. Safety and Handling
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight: 596.83848g/mol
  • Molecular Formula: C17H16ClN3O2S2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 10.3
  • Exact Mass: 596.38656014
  • Monoisotopic Mass: 596.38656014
  • Complexity: 1340
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 74.6
  • Heavy Atom Count: 44
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 9
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAADhSggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgIEBIAAQAAQAAEwAAIgQOIiMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
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  • Use of Astaxanthin May 15 2021
    Astaxanthin is one of the most sought-after antioxidant supplements right now – and with good reason. It’s not only an antioxidant powerhouse but also jam-packed with anti-fatigue and anti-inflammatory properties, as well as an array of other health benefits.Part of a group of micronutr...