Molecule ID: 6438131

IUPAC Name: [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate

Description: The molecule is a member of the class of bryostatins that is bryostatin 1 in which the acetoxy group has been replaced by a hydroxy group. It has a role as a protein kinase C agonist, an antineoplastic agent and a marine metabolite. It is a member of bryostatins, a cyclic hemiketal, an enoate ester, a methyl ester, an organic heterotetracyclic compound and a secondary alcohol.

SMILES: CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3

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

InChI: InChI=1S/C45H66O16/c1-9-10-11-12-13-14-37(49)59-41-29(21-39(51)56-8)20-32-24-35(27(2)46)58-40(52)23-30(47)22-33-25-36(48)43(5,6)44(53,60-33)26-34-18-28(19-38(50)55-7)17-31(57-34)15-16-42(3,4)45(41,54)61-32/h11-16,19,21,27,30-36,41,46-48,53-54H,9-10,17-18,20,22-26H2,1-8H3/b12-11+,14-13+,16-15+,28-19+,29-21+/t27-,30-,31+,32+,33-,34+,35-,36+,41+,44+,45-/m1/s1

Molecular Properties:
- Polar Surface Area: 234.0 Ų
- LogP: 3.4