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Cyclosporin Q

CAT: 1299-RM-C191639-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C191639-01Size:10 mg
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CAS Number
108027-42-5
Synonyms
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S) -30-ethyl-33- ((1R,2R, E) -1-hydroxy-2-methylhex-4-en-1-yl) -6,9,18-triisobutyl-3,21,24-triisopropyl-1,4,7,10,12,15,19,28-octamethyl-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
C60H107N11O12
Molecular Weight
1174.58
Target Alternative Name
Cyclosporin
Product Name Synonym
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S) -30-ethyl-33- ((1R,2R, E) -1-hydroxy-2-methylhex-4-en-1-yl) -6,9,18-triisobutyl-3,21,24-triisopropyl-1,4,7,10,12,15,19,28-octamethyl-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

Cyclosporin Q
CAS Number108027-42-5
PubChem CID176483717
IUPAC Name(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,28-octamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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 FormulaC60H107N11O12
Molecular Weight1174.6
XLogP7
Topological Polar Surface Area288
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count83
Formal Charge0
Complexity2270
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(C)C)C
InChI
InChI=1S/C60H107N11O12/c1-24-26-27-38(15)50(73)49-54(77)63-41(25-2)56(79)66(18)31-45(72)64-46(35(9)10)53(76)65-47(36(11)12)59(82)67(19)42(28-32(3)4)52(75)61-39(16)51(74)62-40(17)55(78)68(20)43(29-33(5)6)57(80)69(21)44(30-34(7)8)58(81)70(22)48(37(13)14)60(83)71(49)23/h24,26,32-44,46-50,73H,25,27-31H2,1-23H3,(H,61,75)(H,62,74)(H,63,77)(H,64,72)(H,65,76)/b26-24+/t38-,39+,40-,41+,42+,43+,44+,46+,47+,48+,49+,50-/m1/s1
InChIKey
SIIGJNLDNYOKBQ-PUIGFHJHSA-N
Chemical Structure
2D Structure
2D structure of Cyclosporin Q
CAS: 108027-42-5
CID: 176483717
Formula: C60H107N11O12
MW: 1174.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1174.6
XLogP37
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass1173.81006789
Monoisotopic Mass1173.81006789
Topological Polar Surface Area288 Ų
Heavy Atom Count83
Formal Charge0
Complexity2270
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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