Molecule ID: 15924888

IUPAC Name: [(2S,3R,5S,8R,9S,10R,11S,13R,14S,17R)-3-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate

Description: The molecule is a defensive steroid lactone that is produced by males of the species Photinus pyralis. It is a 5beta-hydroxy steroid, a steroid ester, a 14beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 12-oxo steroid, a member of 2-pyranones, a steroid lactone and a secondary alpha-hydroxy ketone. It derives from a hydride of a 5beta-bufanolide.

SMILES: CC(=O)O[C@H]1C[C@]2(C)[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C[C@H]1OC(C)=O

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

InChI: InChI=1S/C28H36O10/c1-14(29)37-19-11-25(3)22-18(7-9-27(25,34)12-20(19)38-15(2)30)28(35)10-8-17(16-5-6-21(31)36-13-16)26(28,4)24(33)23(22)32/h5-6,13,17-20,22-23,32,34-35H,7-12H2,1-4H3/t17-,18-,19+,20-,22-,23+,25-,26+,27+,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: 0.6