Molecule ID: 56834386

IUPAC Name: [(1R,2R,3R,4S,5S,6R,7S,8R,10S,14R)-5,14-diacetyloxy-6-(chloromethyl)-6-hydroxy-10,14-dimethyl-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] acetate

Description: The molecule is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It is the C-7 epimer of Klymollin A. It has a role as a coral metabolite. It is an acetate ester, a cyclic ketone, a eunicellin diterpenoid, a macrocycle, an organochlorine compound and an oxacycle.

SMILES: CC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@H](C)C(=O)CC[C@@](C)(OC(C)=O)[C@@H]2O3)[C@](O)(CCl)[C@H]1OC(C)=O

SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][C@@H1][Branch2][Ring1][#C][C@H1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@][Branch1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring1][P][O][Ring1][S][C@][Branch1][C][O][Branch1][Ring1][C][Cl][C@H1][Ring2][Ring1][N][O][C][Branch1][C][C][=O]

InChI: InChI=1S/C26H39ClO9/c1-12(2)19-20-21(26(32,11-27)24(34-15(5)29)22(19)33-14(4)28)18-10-13(3)17(31)8-9-25(7,23(20)35-18)36-16(6)30/h12-13,18-24,32H,8-11H2,1-7H3/t13-,18+,19+,20+,21+,22-,23+,24-,25+,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: 2.4