Molecule ID: 70697753

IUPAC Name: methyl (3R,4aR,4bS,6aR,7Z,10bS,12aS)-8-acetyl-7-(2-methoxy-2-oxoethylidene)-3,4b,6a,10b,12a-pentamethyl-1,2,4,4a,5,6,11,12-octahydrochrysene-3-carboxylate

Description: The molecule is a tetracyclic triterpenoid that is 3,24-dinor-2,4-seco-friedelan-1(10),5,7-triene substituted by methoxycarbonyl groups at positions 2 and 29 and an oxo group at position 4. Isolated from the root bark of Hippocratea excelsa, it exhibits anti-protozoal activity against Giardia intestinalis. It has a role as a metabolite and an antiprotozoal drug. It is a methyl ketone, an enoate ester, a tetracyclic triterpenoid and a methyl ester.

SMILES: COC(=O)/C=C1\C(C(C)=O)=CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3C[C@](C)(C(=O)OC)CC[C@]3(C)CC[C@]21C

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

InChI: InChI=1S/C30H42O5/c1-19(31)20-9-10-22-28(4,21(20)17-24(32)34-7)14-16-30(6)23-18-27(3,25(33)35-8)12-11-26(23,2)13-15-29(22,30)5/h9-10,17,23H,11-16,18H2,1-8H3/b21-17+/t23-,26-,27-,28+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 69.7 Ų
- LogP: 6.2