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Janolusimide structure
Janolusimide structure

Janolusimide

Iupac Name:(2S)-N-[(2S,3S,4R)-5-[(5S)-3,3-dimethyl-2,4-dioxo-5-propan-2-ylpyrrolidin-1-yl]-3-hydroxy-4-methyl-5-oxopentan-2-yl]-2-(methylamino)propanamide
CAS No.: 103612-45-9
Molecular Weight:383.489
Modify Date.: 2022-11-02 01:08
1. Names and Identifiers
1.1 Name
Janolusimide
1.2 Synonyms

Janolusimide N-[(1S,2S,3R)-1,3-Dimethyl-2-hydroxy-4-oxo-4-[(5S)-2,4-dioxo-3,3-dimethyl-5α-isopropylpyrrolizino]butyl]-Nα-methyl-L-alaninamide

1.3 CAS No.
103612-45-9
1.4 CID
3037635
1.5 Molecular Formula
C19H33N3O5 (isomer)
1.6 Inchi
InChI=1S/C19H33N3O5/c1-9(2)13-15(24)19(6,7)18(27)22(13)17(26)10(3)14(23)11(4)21-16(25)12(5)20-8/h9-14,20,23H,1-8H3,(H,21,25)/t10-,11+,12+,13+,14+/m1/s1
1.7 InChkey
WGXYHQKAYMMOTR-QMVSFRDZSA-N
1.8 Canonical Smiles
CC(C)C1C(=O)C(C(=O)N1C(=O)C(C)C(C(C)NC(=O)C(C)NC)O)(C)C
1.9 Isomers Smiles
C[C@H]([C@@H]([C@H](C)NC(=O)[C@H](C)NC)O)C(=O)N1[C@H](C(=O)C(C1=O)(C)C)C(C)C
2. Properties
2.1 Density
1.126
2.1 Boiling point
593.3°Cat760mmHg
2.1 Refractive index
1.501
2.1 Flash Point
312.6°C
2.1 Precise Quality
383.24200
2.1 PSA
119.30000
2.1 logP
1.25380
2.1 Color/Form
Powder
4. Computational chemical data
  • Molecular Weight: 383.489g/mol
  • Molecular Formula: C19H33N3O5
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.2
  • Exact Mass: 383.24202116
  • Monoisotopic Mass: 383.24202116
  • Complexity: 617
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 116
  • Heavy Atom Count: 27
  • Defined Atom Stereocenter Count: 5
  • 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: AAADcfB7OAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADzzhgAYCAAPAAgAIAIEQEAAAAAAAAAAAAIGIAAACUB4IgCAUQAACNiCQAAEcCAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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Janolusimide
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/02/23
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