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Home> Hot Product Listed V   > Virginiamycin S1,5-[(2S)-4-hydroxy-2-piperidinecarboxylic acid]- (9CI)
60282-87-3 structure

Virginiamycin S1,5-[(2S)-4-hydroxy-2-piperidinecarboxylic acid]- (9CI)

Iupac Name:(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CAS No.:60282-87-3
Molecular Weight:310.437
Molecular Formula:C13H21N3O3 (isomer)
Names and Identifiers
Synonyms

12H-Pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecine,cyclic peptide deriv. Dihydrostaphylomycin S Dihydrovirginiamycin S1 StaphylomycinS, 5-(4-hydroxy-L-pipecolic acid)- (8CI) Virginiamycin S1, 5-(4-hydroxy-L-2-piperidinecarboxylicacid)- Virginiamycin S1, dihydro-

Inchi
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChkey
SIGSPDASOTUPFS-XUDSTZEESA-N
Canonical Smiles
CCC12CCC3C(C1C=CC2(C#C)O)CCC4=CC(=O)CCC34
Isomers Smiles
CC[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
Properties
Density
1.146
Melting Point
190-192 oC
Boiling Point
584.1°C at 760 mmHg
Refractive Index
1.588
Safety and Handling
Hazard Note
H361
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

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:310.437g/mol
  • Molecular Formula:C13H21N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:310.193
  • Monoisotopic Mass:310.193
  • Complexity:648
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:6
  • 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: AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEDAAAAAGgAACAAAD0SAgAACAAAAAgDI GqBSAAgAAAAgAAAICAEAAEgABBIAAQAAUAAEgAAIEQOIyPCPgAAAAAAAAACAAAQAACAAAAAAAAAA AA==
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