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6-Eicosenoic acid,5-(acetyloxy)-2-amino-3,4,14-trihydroxy-, (2S,3R,4S,5S,6E,14R)- structure
6-Eicosenoic acid,5-(acetyloxy)-2-amino-3,4,14-trihydroxy-, (2S,3R,4S,5S,6E,14R)- structure

6-Eicosenoic acid,5-(acetyloxy)-2-amino-3,4,14-trihydroxy-, (2S,3R,4S,5S,6E,14R)-

Iupac Name:(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CAS No.: 163222-33-1
Molecular Weight:409.433
Modify Date.: 2022-03-12 06:27
1. Names and Identifiers
1.1 Name
6-Eicosenoic acid,5-(acetyloxy)-2-amino-3,4,14-trihydroxy-, (2S,3R,4S,5S,6E,14R)-
1.2 Synonyms

(E,2S,3R,4S,5S,14R)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-6-enoic acid 2S-amino-5S-acetoxy-3R,4R,14R-trihydroxyeicos-6E-enoic acid 6-Eicosenoic acid, 5-(acetyloxy)-2-amino-3,4,14-trihydroxy- LMSP01080063 Q27288376 S0392RT2G8 Sphingofungin C UNII-S0392RT2G8

1.3 CAS No.
163222-33-1
1.4 CID
150311
1.5 Molecular Formula
C11H14N4O4 (isomer)
1.6 Inchi
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1
1.7 InChkey
OLNTVTPDXPETLC-XPWALMASSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O
1.9 Isomers Smiles
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O
2. Properties
3.1 Density
2.08
3.1 Melting point
164-166℃
3.1 Refractive index
1.623
3.1 Flash Point
276.3°C
3.1 Vapour pressure
4.83E-18mmHg at 25°C
3.1 Precise Quality
409.14900
3.1 PSA
60.77000
3.1 logP
4.95330
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26
4.1 RIDADR
NONH for all modes of transport
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 409.433g/mol
  • Molecular Formula: C11H14N4O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4
  • Exact Mass: 409.14894986
  • Monoisotopic Mass: 409.14894986
  • Complexity: 567
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 60.8
  • Heavy Atom Count: 30
  • Defined Atom Stereocenter Count: 3
  • 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: AAADceB6MYAAAAAAAAAAAAAAAABYAAAAAAAwYMAAAAAAAAABUAAAHwAACAAADTzhmA4wxoMAAgCIAiVSUACCAAAhIgAIiAEObIgINjrCkZOEcAhkxhHI2AeY3OPOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Ezetimibe is a new cholesterol absorption inhibitor jointly developed by Schering-Plough and Merck. It was approved by the FDA in October 2002 under the trade name Zetia. Hyperlipidemia is a high risk factor for coronary heart disease. The drugs for clinical treatment of hyperlipidemia mainly inclu...
8. Realated Product Infomation