Molecule ID: 118753624

IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,28-octamethyl-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

Description: The molecule is a cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol, while residue 4, N-methylleucine, has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a primary allylic alcohol. It derives from a cyclosporin A metabolite M17 and a cyclosporin A metabolite M21.

SMILES: CC[C@@H]1N=C(O)[C@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N=C(O)[C@H](CC(C)C)N=C(O)CN(C)C1=O

SELFIES: [C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][/C][=C][/C][O][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][N][Branch1][C][C][C][Ring2][#Branch1][C][=O]

InChI: InChI=1S/C61H109N11O13/c1-23-42-57(81)67(17)32-47(74)64-43(28-33(2)3)53(77)66-48(37(10)11)60(84)68(18)44(29-34(4)5)54(78)62-40(15)52(76)63-41(16)56(80)69(19)45(30-35(6)7)58(82)70(20)46(31-36(8)9)59(83)71(21)49(38(12)13)61(85)72(22)50(55(79)65-42)51(75)39(14)26-24-25-27-73/h24-25,33-46,48-51,73,75H,23,26-32H2,1-22H3,(H,62,78)(H,63,76)(H,64,74)(H,65,79)(H,66,77)/b25-24+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1

Molecular Properties:
- Polar Surface Area: 308.0 Ų
- LogP: 6.1