Molecule ID: 441828

IUPAC Name: (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Description: The molecule is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid, a 22-hydroxy steroid and a phytoecdysteroid.

SMILES: C[C@@H](CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

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

InChI: InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: 0.6