Prednazoline

HCID 72077

Substructure search Find similar structures

Basic information

CAS: 6693-90-9
Standard SMILES: CC(C)c1ccccc1OCC1=NCCN1.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O
InChIKey: WBNNIURTBZHJTI-WDCKKOMHSA-N
Molecular formula: C34H47N2O9P
Average molar mass: 658.7 g/mol
Monoisotopic mass: 658.30191808

Overview

combination of 11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-(di-H phosphate) and 2-((2-isopropylphenoxy)methyl)-2-imidazoline

Names & identifiers

Preferred name: Prednazoline
IUPAC: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate;2-[(2-propan-2-ylphenoxy)methyl]-4,5-dihydro-1H-imidazole
English name: prednazoline
Molecular formula: C21H29O8P.C13H18N2O
Molecular weight: 658.724

Names & synonyms

PrednazolinePrednazolinaPrednazolinum45IOG00G0B6693-90-911beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(di-H phosphate) compound with 2-((2-isopropylphenoxy)methyl)-2-imidazolineRefChem:175797PREGNA-1,4-DIENE-3,20-DIONE, 11,17-DIHYDROXY-21-(PHOSPHONOOXY)-, (11BETA)-, COMPD. WITH 4,5-DIHYDRO-2-((2-(1-METHYLETHYL)PHENOXY)METHYL)-1H-IMIDAZOLE (1:1)Prednazoline [INN:DCF]PREDNAZOLINE [INN]Prednazolinum [INN-Latin]SCHEMBL7551

Show more names

2-[(2-propan-2-ylphenoxy)methyl]-4,5-dihydro-1H-imidazole[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate

Prednazolina [INN-Spanish]UNII-45IOG00G0BPREDNAZOLINE [MART.]PREDNAZOLINE [WHO-DD]SCHEMBL30433852DTXSID40985600[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate;2-[(2-propan-2-ylphenoxy)methyl]-4,5-dihydro-1H-imidazoleQ27258839

Database identifiers

CAS: 6693-90-9
PubChem CID: 72077
DTXSID: DTXSID40985600
UNII: 45IOG00G0B

Properties

Computed structural properties

Topological polar surface area: 175 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 10
Rotatable bonds: 8
Heavy atoms: 46
Formal charge: 0
Complexity: 1,140

Physicochemical properties

FDA UNII: 45 IOG00G0B · 45IOG00G0B

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…