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63775-95-1 molecular structure
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(2R,6R,7R,9E)-2-(butylamino)-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione; (2S)-4-methyl-N-[(3S)-2-methyl-4-oxoheptan-3-yl]-2-(methylamino)pentanamide

ChemBase ID: 165300
Molecular Formular: C33H64N4O5
Molecular Mass: 596.88506
Monoisotopic Mass: 596.48767117
SMILES and InChIs

SMILES:
N(C(C(=O)C(=O)[C@@H](C)NCCCC)[C@@H]([C@@H](C/C=C/C)C)O)(C)C.C(CC)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC
Canonical SMILES:
CCCC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC.CCCCN[C@@H](C(=O)C(=O)C([C@@H]([C@@H](C/C=C/C)C)O)N(C)C)C
InChI:
InChI=1S/C18H34N2O3.C15H30N2O2/c1-7-9-11-13(3)16(21)15(20(5)6)18(23)17(22)14(4)19-12-10-8-2;1-7-8-13(18)14(11(4)5)17-15(19)12(16-6)9-10(2)3/h7,9,13-16,19,21H,8,10-12H2,1-6H3;10-12,14,16H,7-9H2,1-6H3,(H,17,19)/b9-7+;/t13-,14-,15?,16-;12-,14-/m10/s1
InChIKey:
NDYIQLXISHEEOA-ZIBRUGRTSA-N

Cite this record

CBID:165300 http://www.chembase.cn/molecule-165300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,6R,7R,9E)-2-(butylamino)-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione; (2S)-4-methyl-N-[(3S)-2-methyl-4-oxoheptan-3-yl]-2-(methylamino)pentanamide
IUPAC Traditional name
(2R,6R,7R,9E)-2-(butylamino)-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione; (2S)-4-methyl-N-[(3S)-2-methyl-4-oxoheptan-3-yl]-2-(methylamino)pentanamide
Synonyms
Ala2-cyclosporine
Antibiotic S 7481F2
Cyclosporin B
CAS Number
63775-95-1
PubChem SID
162259433
PubChem CID
71315120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C988903 external link Add to cart
PubChem 71315120 external link
Data Source Data ID Price
TRC
C988903 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.227869  H Acceptors
H Donor LogD (pH = 5.5) -0.049865182 
LogD (pH = 7.4) 2.5962985  Log P 3.4858205 
Molar Refractivity 95.8432 cm3 Polarizability 37.45767 Å3
Polar Surface Area 69.64 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
Methanol expand Show data source
Apperance
Amorphous White Solid expand Show data source
Melting Point
140-143°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C988903 external link
An immunosuppressant that has revolutionized organ transplantation through its use in the prevention of graft rejection.A group of nonpolar cyclic oligopeptides with immunosupppressant activity.

REFERENCES

REFERENCES

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  • • van Wartburg, A., et al.: Prog. Med. Chem., 25, 1 (1988)
  • • Jorgensen, K.A., et al.: Scand. J. Imunol., 57, 93 (1988)
  • • Vollenbroeker, et al.: Transplant. Proc., 37, 1741 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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