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Cyclosporin Impurity 32

CAT: 1299-RM-C191632-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C191632-01Size:10 mg
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CAS Number
83602-88-4
Synonyms
Cyclosporin A, 5- (N-methyl-D-valine) -6-[ (2S,3R,4R) -3-hydroxy-4-methyl-2- (methylamino) octanoic acid]-; (3R,6S,9S,12R,15S,18S,21S,24S,30S,33S) -30-ethyl-33- ((1R,2R) -1-hydroxy-2-methylhexyl) -6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone
Molecular Formula
C62H113N11O12
Molecular Weight
1204.65
Target Alternative Name
Cyclosporin
Product Name Synonym
Cyclosporin A,5- (N-methyl-D-valine) -6-[ (2S,3R,4R) -3-hydroxy-4-methyl-2- (methylamino) octanoic acid]-; (3R,6S,9S,12R,15S,18S,21S,24S,30S,33S) -30-ethyl-33- ((1R,2R) -1-hydroxy-2-methylhexyl) -6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone

Chemical Information

Dihydrocyclosporin H
CAS Number83602-88-4
PubChem CID90476552
IUPAC Name(3R,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-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 FormulaC62H113N11O12
Molecular Weight1204.6
XLogP8.2
Topological Polar Surface Area279
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Heavy Atom Count85
Formal Charge0
Complexity2280
SMILES
CCCC[C@@H](C)[C@H]([C@H]1C(=O)N[C@H](C(=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)N1C)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)CC)O
InChI
InChI=1S/C62H113N11O12/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/h34-47,49-52,75H,25-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50-,51+,52-/m1/s1
InChIKey
TYFOVYYNQGNDKH-GIFXAPAQSA-N
Chemical Structure
2D Structure
2D structure of Dihydrocyclosporin H
CAS: 83602-88-4
CID: 90476552
Formula: C62H113N11O12
MW: 1204.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1204.6
XLogP38.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass1203.85701808
Monoisotopic Mass1203.85701808
Topological Polar Surface Area279 Ų
Heavy Atom Count85
Formal Charge0
Complexity2280
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes