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Cyclosporin Impurity 12

CAT: 1596-AR-C08741-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C08741-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1907654-63-0
Synonyms
(4S,5R) -5- ((R, E) -hex-4-en-2-yl) -3-methyl-2-oxo-N- ((4S,7S,10R,13S,16S,19S,22S,28S) -4,7,16,22-tetraisobutyl-19-isopropyl-5,8,10,13,17,23,26-heptamethyl-3,6,9,12,15,18,21,24,27-nonaoxo-2,5,8,11,14,17,20,23,26-nonaazatriacontan-28-yl) oxazolidine-4-carboxamide
Molecular Formula
C58H103N11O12
Molecular Weight
1146.53
API Name
Cyclosporine

Chemical Information

Cyclosporin Impurity 15
CAS Number1907654-63-0
PubChem CID175673932
IUPAC Name(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-N-[(2S)-1-[methyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
Molecular FormulaC58H103N11O12
Molecular Weight1146.5
XLogP6.5
Topological Polar Surface Area277
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count32
Heavy Atom Count81
Formal Charge0
Complexity2200
SMILES
CC[C@@H](C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC)NC(=O)[C@@H]1[C@H](OC(=O)N1C)[C@H](C)C/C=C/C
InChI
InChI=1S/C58H103N11O12/c1-23-25-26-37(13)48-47(69(22)58(80)81-48)53(75)62-40(24-2)55(77)64(17)31-45(70)65(18)42(28-33(5)6)52(74)63-46(36(11)12)57(79)67(20)43(29-34(7)8)51(73)60-38(14)49(71)61-39(15)54(76)68(21)44(30-35(9)10)56(78)66(19)41(27-32(3)4)50(72)59-16/h23,25,32-44,46-48H,24,26-31H2,1-22H3,(H,59,72)(H,60,73)(H,61,71)(H,62,75)(H,63,74)/b25-23+/t37-,38+,39-,40+,41+,42+,43+,44+,46+,47+,48-/m1/s1
InChIKey
SFVRKHJICXTWEG-HBDFFYIZSA-N
Chemical Structure
2D Structure
2D structure of Cyclosporin Impurity 15
CAS: 1907654-63-0
CID: 175673932
Formula: C58H103N11O12
MW: 1146.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1146.5
XLogP36.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count32
Exact Mass1145.77876776
Monoisotopic Mass1145.77876776
Topological Polar Surface Area277 Ų
Heavy Atom Count81
Formal Charge0
Complexity2200
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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