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59865-16-6 molecular structure
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(2E,5R,6R)-5-methyl-7-(methylamino)-8-oxopentadec-2-en-6-yl (2S)-3-methyl-2-[(2S)-4-methyl-2-(methylamino)pentanamido]butanoate

ChemBase ID: 171783
Molecular Formular: C29H55N3O4
Molecular Mass: 509.7647
Monoisotopic Mass: 509.41925726
SMILES and InChIs

SMILES:
C(CCC)CCCC(=O)C([C@@H]([C@@H](C/C=C/C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC)NC
Canonical SMILES:
CCCCCCCC(=O)C([C@@H]([C@@H](C/C=C/C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC)NC
InChI:
InChI=1S/C29H55N3O4/c1-10-12-14-15-16-18-24(33)26(31-9)27(22(7)17-13-11-2)36-29(35)25(21(5)6)32-28(34)23(30-8)19-20(3)4/h11,13,20-23,25-27,30-31H,10,12,14-19H2,1-9H3,(H,32,34)/b13-11+/t22-,23+,25+,26?,27-/m1/s1
InChIKey:
WPQBWMHHEXUOHJ-HPJRLRKPSA-N

Cite this record

CBID:171783 http://www.chembase.cn/molecule-171783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,5R,6R)-5-methyl-7-(methylamino)-8-oxopentadec-2-en-6-yl (2S)-3-methyl-2-[(2S)-4-methyl-2-(methylamino)pentanamido]butanoate
IUPAC Traditional name
(2E,5R,6R)-5-methyl-7-(methylamino)-8-oxopentadec-2-en-6-yl (2S)-3-methyl-2-[(2S)-4-methyl-2-(methylamino)pentanamido]butanoate
Synonyms
(2S,3R,4R,6E)-3-Hydroxy-4-methyl-2-(methylamino)-6-octenoyl-(2S)-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl-L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valine (111)-Lactone
Iso Cyclosporin A
CAS Number
59865-16-6
PubChem SID
164227693
PubChem CID
71749549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I811500 external link Add to cart
PubChem 71749549 external link
Data Source Data ID Price
TRC
I811500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.695735  H Acceptors
H Donor LogD (pH = 5.5) 1.1160032 
LogD (pH = 7.4) 4.2888775  Log P 6.459245 
Molar Refractivity 148.0789 cm3 Polarizability 58.99966 Å3
Polar Surface Area 96.53 Å2 Rotatable Bonds 21 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
148-152°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I811500 external link
Cyclosporin A (C988900) impurity.

REFERENCES

REFERENCES

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  • • Oliyai, R., et al.: Pharm. Res., 12, 323 (1995)
  • • Hermann, M., et al.: J. Pharm. Biomed. Anal., 30, 1263 (1995)
  • • Johnston, A., et al.: Ther. Drug Monit., 25, 167 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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