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121886-75-7 | Cyclosporin A, 6-[(2S,3R,4R)-3,8-dihydroxy-4-methyl-2-(methylamino)octanoic acid]- (9CI)
CAS No: 121886-75-7 Catalog No: AG0016CH MDL No:
Product Description
Catalog Number:
AG0016CH
Chemical Name:
Cyclosporin A, 6-[(2S,3R,4R)-3,8-dihydroxy-4-methyl-2-(methylamino)octanoic acid]- (9CI)
CAS Number:
121886-75-7
IUPAC Name:
33-(1,6-dihydroxy-2-methylhexyl)-30-ethyl-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
InChI:
InChI=1S/C62H113N11O13/c1-24-43-58(82)67(17)33-48(75)68(18)44(29-34(2)3)55(79)66-49(38(10)11)61(85)69(19)45(30-35(4)5)54(78)63-41(15)53(77)64-42(16)57(81)70(20)46(31-36(6)7)59(83)71(21)47(32-37(8)9)60(84)72(22)50(39(12)13)62(86)73(23)51(56(80)65-43)52(76)40(14)27-25-26-28-74/h34-47,49-52,74,76H,24-33H2,1-23H3,(H,63,78)(H,64,77)(H,65,80)(H,66,79)
InChI Key:
HTHPJMCQQNKDHH-UHFFFAOYSA-N
Properties
Complexity:
2300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1219.852g/mol
Formal Charge:
0
Heavy Atom Count:
86
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
1220.65g/mol
Monoisotopic Mass:
1219.852g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
299A^2
Undefined Atom Stereocenter Count:
12
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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