Molecule ID: 5470400

IUPAC Name: (4R,8R)-2,4,18-trihydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one

Description: The molecule is an organic heteropentacyclic compound isolated from Aspergillus and Aspergillus ustus and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an organic heteropentacyclic compound, an oxacycle, a cyclic ketone and a polyphenol.

SMILES: CC(C)(O)CCc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)O[C@H]1OC=C[C@@]41O

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

InChI: InChI=1S/C22H20O8/c1-21(2,26)6-5-10-3-4-11(23)14-17(24)15-12(29-19(10)14)9-13-16(18(15)25)22(27)7-8-28-20(22)30-13/h3-4,7-9,20,23,25-27H,5-6H2,1-2H3/t20-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 2.5