Cyclosporin B (>80%)

Basic Information

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CAS Number

63775-95-1

Molecular Formula

C61H109N11O12

Molecular Weight

1188.61 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Polymers and Plastics Thermoplastics Polyolefins

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

149-152 ºC

Boiling Point

1289.7 °C at 760 mmHg

Density

1.019

Flash Point

733.8 °C

Refractive Index

1.468

Specific Rotation

D20 -238° (c = 0.62 in chloroform); D20 -168° (c = 0.56 in methanol)

SMILES

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O=C([C@H](C(C)C)N(C)C([C@H](CC(C)C)N(C)C([C@H](CC(C)C)N(C)C([C@@H](C)NC([C@H](C)NC([C@H](CC(C)C)N(C)C([C@H](C(C)C)NC([C@H](CC(C)C)N(C)C(CN(C)C([C@H](C)N1)=O)=O)=O)=O)=O)=O)=O)=O)=O)N(C)[C@@H]([C@H](O)[C@H](C)C/C=C/C)C1=O

InChI

InChI=1S/C61H109N11O12/c1-25-26-27-39(14)51(74)50-55(78)64-41(16)56(79)66(18)32-47(73)67(19)43(28-33(2)3)54(77)65-48(37(10)11)60(83)68(20)44(29-34(4)5)53(76)62-40(15)52(75)63-42(17)57(80)69(21)45(30-35(6)7)58(81)70(22)46(31-36(8)9)59(82)71(23)49(38(12)13)61(84)72(50)24/h25-26,33-46,48-51,74H,27-32H2,1-24H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/b26-25+/t39-,40+,41+,42-,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1

InChIKey

UCOQITKXMNKTKF-MXGZYYNMSA-N

LogP

2.8789000000000007

Topological Polar Surface Area

278.79999999999995 Å²

Hydrogen Bond Donor/Acceptor

5 / 23

Complexity

2310

Synonyms & References

English

Cyclosporin B
Cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alanyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl]
Ala2-cyclosporine
Antibiotic S 7481F2