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Cyclosporin Impurity 19

CAT: 1596-AR-C08725-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C08725-01Size:10 Units
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CAS Number
107335-26-2
Molecular Formula
C62H111N11O13
Molecular Weight
1218.63
API Name
Cyclosporine

Chemical Information

Cyclosporin Impurity 36
CAS Number107335-26-2
PubChem CID5287813
IUPAC Name(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-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 FormulaC62H111N11O13
Molecular Weight1218.6
XLogP6.1
Topological Polar Surface Area299
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Heavy Atom Count86
Formal Charge0
Complexity2380
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)O)C)C
InChI
InChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)46(32-62(16,17)86)54(78)66-48(37(9)10)60(84)69(20)43(29-34(3)4)53(77)63-40(14)52(76)64-41(15)56(80)70(21)44(30-35(5)6)58(82)71(22)45(31-36(7)8)59(83)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1
InChIKey
DFZMWWCBMPCKFD-ANCDGSCPSA-N
Chemical Structure
2D Structure
2D structure of Cyclosporin Impurity 36
CAS: 107335-26-2
CID: 5287813
Formula: C62H111N11O13
MW: 1218.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1218.6
XLogP36.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Exact Mass1217.83628264
Monoisotopic Mass1217.83628264
Topological Polar Surface Area299 Ų
Heavy Atom Count86
Formal Charge0
Complexity2380
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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