Molecule ID: 23682811

IUPAC Name: sodium;(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate

Description: The molecule is an organic sodium salt that is the monosodium salt of globostellatic acid D. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate D(1-).

SMILES: COC(/C=C/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](O)[C@](C)(C(=O)[O-])[C@@H]3CC[C@]12C)C(C)(C)O.[Na+]

SELFIES: [C][O][C][Branch2][Branch1][=Branch1][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][C][C@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring2][Ring1][S][C][C][Branch1][C][C][Branch1][C][C][O].[Na+1]

InChI: InChI=1S/C31H46O6.Na/c1-19(12-13-25(37-8)28(3,4)36)10-9-11-20(2)26-21(32)18-23-29(5)17-15-24(33)31(7,27(34)35)22(29)14-16-30(23,26)6;/h9-13,22-25,33,36H,14-18H2,1-8H3,(H,34,35);/q;+1/p-1/b11-9+,13-12+,19-10+,26-20+;/t22-,23+,24-,25?,29+,30+,31-;/m1./s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: nan