Molecule ID: 70680295

IUPAC Name: (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10,22,23-tetrol

Description: The molecule is a hexacyclic triterpenoid that is an oleanane substituted by an epoxy group between positions 13 and 28 and by hydroxy groups at positions 3, 16, 22 and 28 respectively (the 3beta,16alpha,22alpha stereoisomer). It is isolated from the whole plant of Anagallis arvensis. It has a role as a metabolite. It is a hexacyclic triterpenoid, a cyclic ether, a lactol, a tetrol and a secondary alcohol. It derives from a hydride of an oleanane.

SMILES: CC1(C)C[C@@H]2[C@@]3([C@H](O)C[C@]4(C)[C@@]2(CC[C@@H]2[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]24C)O[C@H]3O)[C@@H](O)C1

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

InChI: InChI=1S/C30H50O5/c1-24(2)14-19-29-13-9-18-26(5)11-10-20(31)25(3,4)17(26)8-12-27(18,6)28(29,7)16-22(33)30(19,21(32)15-24)23(34)35-29/h17-23,31-34H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22+,23+,26-,27+,28-,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 90.2 Ų
- LogP: 5.0