Prednisolone valerate acetate

ID: ALA1697848

Cas Number: 72064-79-0

PubChem CID: 5284612

Max Phase: Unknown

Molecular Formula: C28H38O7

Molecular Weight: 486.61

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Acepreval | Lidomex | Prednisolone valeroacetate | prednisolone valerate acetate|72064-79-0|Acepreval|Lidomex|Prednisolone 17-valerate 21-acetate|Prednisolone valeroacetate|Prednisolone valerate acetate [JAN]|prednisolone 21-acetate 17-valerate|2JB27QJW3D|Prednival Acetate (Prednisolone 17-Valerate 21-Acetate)|Prednisolone valerate acetate (JAN)|(11beta)-21-(Acetyloxy)-11-hydroxy-17-[(1-oxopentyl)oxy]pregna-1,4-diene-3,20-dione|(8S,9S,10R,11S,13S,14S,17R)-17-(2-Acetoxyacetyl)-11-hydroxy-10,13-diShow More⌵

Canonical SMILES:  CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C

Standard InChI:  InChI=1S/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1

Standard InChI Key:  DGYSDXLCLKPUBR-SLPNHVECSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1697848

   PREDNISOLONE VALERATE ACETATE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 486.61

Molecular Weight (Monoisotopic): 486.2618

AlogP: 3.87

#Rotatable Bonds: 7

Polar Surface Area: 106.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: 2.00

References

1. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF..  (2008)  Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models.,  18  (2): [PMID:20020916] [10.1080/15376510701857262]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names