Molecule ID: 21607153

IUPAC Name: (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-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 oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid C. It is a conjugate base of a globostellatic acid C.

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

SELFIES: [C][O][C][Branch2][Branch1][N][/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][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][O]

InChI: InChI=1S/C33H48O7/c1-20(13-14-26(39-9)30(4,5)38)11-10-12-21(2)28-23(35)19-25-31(6)18-16-27(40-22(3)34)33(8,29(36)37)24(31)15-17-32(25,28)7/h10-14,24-27,38H,15-19H2,1-9H3,(H,36,37)/p-1/b12-10+,14-13+,20-11+,28-21+/t24-,25+,26?,27-,31+,32+,33-/m1/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 6.6