Molecule ID: 70697765

IUPAC Name: [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate

Description: The molecule is a limonoid isolated from the ripe fruits of Melia azedarach. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an epoxide, a member of furans, an organic heterohexacyclic compound, a triol and a secondary alpha-hydroxy ketone.

SMILES: CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](OC(=O)C(C)C)OC[C@]3([C@H]4C(=O)[C@H](O)[C@@]5(C)[C@H](c6ccoc6)C[C@H]6O[C@]65[C@]4(C)[C@H](O)C[C@@H]23)[C@H]1O

SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][O][C][C@][Branch2][Branch1][Ring1][C@H1][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][C@H1][O][C@][Ring1][Ring1][Ring1][N][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][Branch2][C@H1][Ring2][Ring2][#Branch2][O]

InChI: InChI=1S/C34H44O13/c1-14(2)28(41)46-29-30(5)19-11-20(37)32(7)24(33(19,13-43-29)26(40)23(44-15(3)35)27(30)45-16(4)36)22(38)25(39)31(6)18(17-8-9-42-12-17)10-21-34(31,32)47-21/h8-9,12,14,18-21,23-27,29,37,39-40H,10-11,13H2,1-7H3/t18-,19-,20+,21+,23+,24-,25-,26-,27+,29-,30+,31+,32+,33-,34+/m0/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: 1.3