Molecule ID: 134692100

IUPAC Name: methyl (2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate

Description: The molecule is a methyl ester resulting from the formal condensation of the carboxy group of helvolic acid with methanol. Isolated from the fermentation of endophytic fungus Fusarium sp. in Ficus carica leaves. It has a role as an antifungal agent, a fungal metabolite and an antibacterial agent. It is a 3-oxo-Delta(1) steroid, a methyl ester and an acetate ester. It derives from a helvolic acid.

SMILES: COC(=O)/C(CCC=C(C)C)=C1\[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1CC[C@H]1[C@@]3(C)C=CC(=O)[C@@H](C)[C@@H]3[C@H](OC(C)=O)C(=O)[C@@]12C

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

InChI: InChI=1S/C34H46O8/c1-18(2)11-10-12-22(31(39)40-9)27-23-13-14-26-32(6)16-15-24(37)19(3)28(32)29(42-21(5)36)30(38)34(26,8)33(23,7)17-25(27)41-20(4)35/h11,15-16,19,23,25-26,28-29H,10,12-14,17H2,1-9H3/b27-22-/t19-,23+,25+,26+,28-,29+,32-,33+,34-/m1/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 5.5