Molecule ID: 132472302

IUPAC Name: [(2S,3S,5S)-2-[(3S,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-yl] hydrogen sulfate

Description: The molecule is a brassinosteroid that is 24-epi-cathasterone on which the hydroxy hydrogen at position 22 has been replaced by a sulfo group. It has a role as a Brassica napus metabolite. It is a 3alpha-hydroxy steroid, a brassinosteroid, a 6-oxo steroid and a steroid sulfate.

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

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

InChI: InChI=1S/C28H48O6S/c1-16(2)17(3)13-26(34-35(31,32)33)18(4)21-7-8-22-20-15-25(30)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-24,26,29H,7-15H2,1-6H3,(H,31,32,33)/t17-,18-,19-,20-,21+,22-,23-,24+,26-,27+,28+/m0/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 6.3