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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
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ChemBase ID:
165300
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Molecular Formular:
C33H64N4O5
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Molecular Mass:
596.88506
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Monoisotopic Mass:
596.48767117
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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
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Cite this record
CBID:165300 http://www.chembase.cn/molecule-165300.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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Ala2-cyclosporine
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Antibiotic S 7481F2
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Cyclosporin B
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.227869
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.049865182
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LogD (pH = 7.4)
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2.5962985
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Log P
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3.4858205
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Molar Refractivity
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95.8432 cm3
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Polarizability
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37.45767 Å3
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Polar Surface Area
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69.64 Å2
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Rotatable Bonds
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21
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
C988903
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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
From Suppliers
Google Scholar
PubMed
Google Books
- • 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
PubChem Patent
Google Patent