Molecule ID: 13875741

IUPAC Name: (5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,16-dione

Description: The molecule is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, a hydroxy group at position 7 and a furan-3-yl group at position 17. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of furans, a tetracyclic triterpenoid and a limonoid.

SMILES: CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)[C@H]4c4ccoc4)[C@]3(C)[C@H](O)C[C@@H]12

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

InChI: InChI=1S/C26H32O4/c1-23(2)18-13-21(29)26(5)17(24(18,3)10-7-20(23)28)6-9-25(4)19(26)12-16(27)22(25)15-8-11-30-14-15/h7-8,10-12,14,17-18,21-22,29H,6,9,13H2,1-5H3/t17-,18+,21-,22-,24-,25-,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 67.5 Ų
- LogP: 4.3