Molecule ID: 636374

IUPAC Name: [2-[(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

Description: The molecule is a prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, an 11beta-hydroxy steroid, a glucocorticoid, a steroid ester, a propanoate ester, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a prednisolone.

SMILES: CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl

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

InChI: InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 3.2