Molecule ID: 118753574

IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(2R,3R)-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]-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 9 (N-methylleucine) has been hydroxylated at the carbon bearing the two methyl groups and in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been hydroxylated at position 8 while the hydroxy group at position 3 has undergone addition to the double bond to give the corresponding oxolane. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and a tertiary alcohol. It derives from a cyclosporin A metabolite M8.

SMILES: CC[C@@H]1N=C(O)[C@H]([C@@H]2OC(CCO)C[C@H]2C)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][O][C][Branch1][Ring2][C][C][O][C][C@H1][Ring1][Branch2][C][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(81)67(17)32-47(75)68(18)43(27-33(2)3)54(78)66-48(36(8)9)60(84)69(19)44(28-34(4)5)53(77)63-39(13)52(76)64-40(14)56(80)71(21)46(31-62(15,16)86)59(83)70(20)45(29-35(6)7)58(82)72(22)49(37(10)11)61(85)73(23)50(55(79)65-42)51-38(12)30-41(87-51)25-26-74/h33-46,48-51,74,86H,24-32H2,1-23H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t38-,39+,40-,41?,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1

Molecular Properties:
- Polar Surface Area: 308.0 Ų
- LogP: 4.7