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Cyclosporin A

CAT: 0024-sc-3503Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-3503Size:100 mg
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CAS Number
59865-13-3

Chemical Information

Cyclosporin A

Ciclosporin (Cyclosporin A; Cyclosporine) can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC).

CAS Number59865-13-3
PubChem CID5284373
IUPAC Name(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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)CC(C)C)C)C
InChI
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
InChIKey
PMATZTZNYRCHOR-CGLBZJNRSA-N
Chemical Structure
2D Structure
2D structure of Cyclosporin A
CAS: 59865-13-3
CID: 5284373
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 Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
sc-358111ACyclosporine
sc-358111Cyclosporine

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CatalogName
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MBS384510-01Cyclosporin A

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