Molecule ID: 102089122

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-9-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(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, and in which residue 9 (N-methylleucine) has undergone oxidation so as to introduce a hydroxy group at the carbon bearing the two methyl groups. It has a role as a drug metabolite. It is a cyclosporin A derivative, a tertiary alcohol and a primary allylic alcohol. It derives from a cyclosporin A metabolite M1 and a cyclosporin A metabolite M17.

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)O)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)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][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][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][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Ring2][#Branch1][Ring2][=O]

InChI: InChI=1S/C62H111N11O14/c1-24-42-57(82)67(17)33-47(75)68(18)43(29-34(2)3)54(79)66-48(37(8)9)60(85)69(19)44(30-35(4)5)53(78)63-40(13)52(77)64-41(14)56(81)71(21)46(32-62(15,16)87)59(84)70(20)45(31-36(6)7)58(83)72(22)49(38(10)11)61(86)73(23)50(55(80)65-42)51(76)39(12)27-25-26-28-74/h25-26,34-46,48-51,74,76,87H,24,27-33H2,1-23H3,(H,63,78)(H,64,77)(H,65,80)(H,66,79)/b26-25+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1

Molecular Properties:
- Polar Surface Area: 319.0 Ų
- LogP: 4.9