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Home> Encyclopedia > Hot Product Listed 6   > 6H-Benz[c]indeno[5,4-e]oxepin-6-one,1-[(1S,4S)-4-ethyl-2,3-dihydroxy-1,5-dimethylhexyl]hexadecahydro...
83846-83-7 structure

6H-Benz[c]indeno[5,4-e]oxepin-6-one,1-[(1S,4S)-4-ethyl-2,3-dihydroxy-1,5-dimethylhexyl]hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-,(1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-

Iupac Name:(2R,3R)-2,3-dihydroxybutanedioic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
CAS No.:83846-83-7
Molecular Weight:545.52
Molecular Formula:C23H21CLN4O3S2 (isomer)
Names and Identifiers
Synonyms

28-Homobrassinolide 6H-Benz[c]indeno[5,4-e]oxepin-6-one,1-(4-ethyl-2,3-dihydroxy-1,5-dimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-,[1R-[1a(1S*,4S*),3ab,3ba,6ab,8b,9b,10aa,10bb,12aa]]-[partial]- B-Homo-7-oxastigmastan-6-one,2,3,22,23-tetrahydroxy-, (2a,3a,5a)- brassinolide-ethyl Homobrassinolide

Inchi
InChI=1S/C22H22FN3O3.C4H6O6/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChkey
KMTLTEVOQLMYRS-LREBCSMRSA-N
Canonical Smiles
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O.C(C(C(=O)O)O)(C(=O)O)O
Properties
Boiling Point
496.9°Cat760mmHg
Flash Point
233.5°C
Safety and Handling
Risk Statements
R25
Safety Statements
22-36/37/39-45
Transport
UN 2811 6.1/PG 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:545.52g/mol
  • Molecular Formula:C23H21CLN4O3S2
  • Compound Is Canonicalized:True
  • Exact Mass:545.181
  • Monoisotopic Mass:545.181
  • Complexity:761
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:185A^2
  • Heavy Atom Count:39
  • Defined Atom Stereocenter Count:2
  • 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: AAADceB7PQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHwAQCAAADRzhmA4xyIPAAgCI AqXSWAKCAAAlAgAIiAFIZMiJcD7A1ZGUYYhttyLJyedfiMCOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:+86-0592-5567629
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  • Tel:1- (858) 452-9925
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