benzodrocortisone   

GtoPdb Ligand ID: 9731

Synonyms: compound 1 [WO2013071010] | hydrocortisone 17-benzoate
Compound class: Synthetic organic
Comment: Benzodrocortisone is a synthetic glucocorticosteroid [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 100.9
Molecular weight 466.24
XLogP 2.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC(=O)C1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C)OC(=O)c1ccccc1
Isomeric SMILES OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)c1ccccc1
InChI InChI=1S/C28H34O6/c1-26-12-10-19(30)14-18(26)8-9-20-21-11-13-28(23(32)16-29,27(21,2)15-22(31)24(20)26)34-25(33)17-6-4-3-5-7-17/h3-7,14,20-22,24,29,31H,8-13,15-16H2,1-2H3/t20-,21-,22-,24+,26-,27-,28-/m0/s1
InChI Key LPEYMYDYPGRLBU-YGZHYJPASA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
International Nonproprietary Names
INN number INN
10494 benzodrocortisone
Synonyms
compound 1 [WO2013071010] | hydrocortisone 17-benzoate
Database Links
CAS Registry No. 28956-89-0 (source: WHO INN record)
GtoPdb PubChem SID 354702207
PubChem CID 119845
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