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66734-13-2 molecular structure
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2-[(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

ChemBase ID: 125
Molecular Formular: C28H37ClO7
Molecular Mass: 521.04218
Monoisotopic Mass: 520.2227812
SMILES and InChIs

SMILES:
Cl[C@H]1[C@H]2[C@H]3[C@@]([C@](OC(=O)CC)([C@@H](C3)C)C(=O)COC(=O)CC)(C[C@H](O)[C@@H]2[C@@]2(C(=CC(=O)C=C2)C1)C)C
Canonical SMILES:
CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2[C@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC
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
InChIKey:
DJHCCTTVDRAMEH-DUUJBDRPSA-N

Cite this record

CBID:125 http://www.chembase.cn/molecule-125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
2-[(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
IUPAC Traditional name
aclovate
modrasone
Brand Name
Aclovate
Synonyms
Alclometasone dipropionate
Alclometasone
AlcloMetasone dipropionate
CAS Number
66734-13-2
PubChem SID
160963588
PubChem CID
636374

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
A&J Pharmtech
AJA-O2978 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 14.795353  H Acceptors
H Donor LogD (pH = 5.5) 3.9671123 
LogD (pH = 7.4) 3.9671123  Log P 3.9671123 
Molar Refractivity 135.1652 cm3 Polarizability 53.096844 Å3
Polar Surface Area 106.97 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
Log P 3.28  LOG S -5.27 
Solubility (Water) 2.81e-03 g/l 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Solubility
Insoluble expand Show data source
Hydrophobicity(logP)
2.7 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00240 external link
Item Information
Drug Groups approved
Description Alclometasone is synthetic glucocorticoid steroid for topical use in dermatology as anti-inflammatory, antipruritic, antiallergic, antiproliferative and vasoconstrictive agent. [Wikipedia]
Indication For the relief of the inflammatory and pruritic manifestations of corticosteroid-responsive dermatoses.
Pharmacology Alclometasone is a synthetic corticosteroid for topical dermatologic use. The corticosteroids constitute a class of primarily synthetic steroids used topically as anti-inflammatory and antipruritic agents. Alclometasone is a selective glucocorticoid receptor agonist.
Toxicity Symptoms of overdose include suppression of adrenal glands, temporary decrease in white blood cell counts, symptoms of hypersensitivity (such as skin rash, hives, itching, and difficulty breathing), and increased susceptibility to infection.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
Absorption Topical corticosteroids can be absorbed from normal intact skin. Studies have shown that approximately 3% of steroid is absorbed during 8 hours of contact with intact skin of normal volunteers.
External Links
Wikipedia
RxList
PDRhealth
Drugs.com

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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