Molecule ID: 441831

IUPAC Name: (2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one

Description: The molecule is a phytoecdysteroid that consists of 5beta-cholesta-8,14-dien-6-one bearing five hydroxy substituents at positions 2, 3, 20, 22 and 25. It is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.

SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@H]1C(=O)C3

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

InChI: InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 0.9