Molecule ID: 52951895

IUPAC Name: [(5R,7R,8R,9R,10R,13R,14R)-17-(furan-3-yl)-16-hydroxy-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate

Description: The molecule is a limonoid that is 4,4,8-trimethylandrosta-1,16-diene substituted by a furan-3-yl group at position 17, oxo groups at positions 3 and 15, a hydroxy group at position 16 and an acetoxy group at position 7. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and an enol.

SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(c4ccoc4)=C(O)C(=O)[C@H]3[C@@]21C

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

InChI: InChI=1S/C28H34O6/c1-15(29)34-20-13-18-25(2,3)19(30)8-11-26(18,4)17-7-10-27(5)21(16-9-12-33-14-16)22(31)23(32)24(27)28(17,20)6/h8-9,11-12,14,17-18,20,24,31H,7,10,13H2,1-6H3/t17-,18+,20-,24-,26-,27+,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 93.8 Ų
- LogP: 4.7