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NIM811

CAT: 0926-TFA20542-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-TFA20542-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
143205-42-9
MDL Number
MFCD00912625
Smiles
CCC1C (=O) N (CC (=O) N (C (C (=O) NC (C (=O) N (C (C (=O) NC (C (=O) NC (C (=O) N (C (C (=O) N (C (C (=O) N (C (C (=O) N (C (C (=O) N1) C (C (C) CC=CC) O) C) C (C) C) C) CC (C) C) C) CC (C) C) C) C) C) CC (C) C) C) C (C) C) C (C) CC) C) C
Molecular Formula
C62H111N11O12
Molecular Weight
1,202.6 g/mol
Controlled
No

Chemical Information

(Melle-4)cyclosporin

9-(N-methyl-L-isoleucine)-cyclosporin A (NIM811) has been used in trials studying the treatment of Chronic Hepatitis C Genotype-1 Relapse.

CAS Number143205-42-9
PubChem CID6473876
IUPAC Name(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-[(2S)-butan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Molecular FormulaC62H111N11O12
Molecular Weight1202.6
XLogP7.5
Topological Polar Surface Area279
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count85
Formal Charge0
Complexity2330
SMILES
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)[C@@H](C)CC)C)C
InChI
InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)68(19)44(30-34(4)5)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(6)7)59(82)70(21)46(32-36(8)9)60(83)72(23)49(38(12)13)62(85)73(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t39-,40+,41-,42+,43-,44-,45-,46-,48-,49-,50-,51-,52+/m0/s1
InChIKey
RPJPZDVUUKWPGT-FOIHOXPVSA-N
Chemical Structure
2D Structure
2D structure of (Melle-4)cyclosporin
CAS: 143205-42-9
CID: 6473876
Formula: C62H111N11O12
MW: 1202.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1202.6
XLogP37.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass1201.84136802
Monoisotopic Mass1201.84136802
Topological Polar Surface Area279 Ų
Heavy Atom Count85
Formal Charge0
Complexity2330
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA1852-1NIM811
A22278-5NIM811 5mg
A22278-1NIM811 1mg
E1888NIM811 ((Melle-4) cyclosporin)

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