Molecule ID: 70697728

IUPAC Name: methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-3,10-di(propanoyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Description: The molecule is a quassinoid that is the 3,15-di-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a diol. It derives from a bruceolide.

SMILES: CCC(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)CC)[C@H]4[C@@]5(C(=O)OC)OC[C@]34[C@H]([C@@H](O)[C@@H]5O)[C@@]2(C)CC1=O

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

InChI: InChI=1S/C27H34O12/c1-6-15(29)38-18-11(3)12-8-14-26-10-36-27(24(34)35-5,21(26)19(23(33)37-14)39-16(30)7-2)22(32)17(31)20(26)25(12,4)9-13(18)28/h12,14,17,19-22,31-32H,6-10H2,1-5H3/t12-,14+,17+,19+,20+,21+,22-,25-,26+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 0.5