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2668-66-8 molecular structure
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(1S,2R,8S,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

ChemBase ID: 138
Molecular Formular: C22H32O3
Molecular Mass: 344.48768
Monoisotopic Mass: 344.23514488
SMILES and InChIs

SMILES:
O[C@@H]1[C@H]2[C@H]([C@H]3[C@](C1)([C@H](CC3)C(=O)C)C)C[C@@H](C1=CC(=O)CC[C@]21C)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI:
InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1
InChIKey:
GZENKSODFLBBHQ-ILSZZQPISA-N

Cite this record

CBID:138 http://www.chembase.cn/molecule-138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,8S,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
(1S,2R,8S,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
medrysone
Brand Name
HMS Liquifilm
Medrifar
Medritonic
Medrocort
Visudrisone
HMS
Synonyms
Hydroxymesterone
Medrysone
11β-Hydroxy-6α-methyl-4-pregnene-3,20-dione
Medrysone
6α-METHYL-11β-HYDROXYPROGESTERONE
11β-Hydroxy-6α-methyl-4-pregnene-3,20-dione
6α-Methyl-11β-hydroxyprogesterone
CAS Number
2668-66-8
EC Number
220-208-7
MDL Number
MFCD00056477
PubChem SID
24896551
46506584
160963601
PubChem CID
247839

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 19.136774  H Acceptors
H Donor LogD (pH = 5.5) 3.1268592 
LogD (pH = 7.4) 3.1268587  Log P 3.1268587 
Molar Refractivity 98.8464 cm3 Polarizability 38.85521 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 3.06  LOG S -4.01 
Solubility (Water) 3.37e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.2 expand Show data source
Storage Condition
2-8°C expand Show data source
RTECS
TU5250000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

DrugBank DrugBank MP Biomedicals MP Biomedicals
DrugBank - DB00253 external link
Item Information
Drug Groups approved
Description Medrysone is a corticosteroid used in ophthalmology. [Wikipedia]
Indication For the treatment of allergic conjunctivitis, vernal conjunctivitis, episcleritis, and epinephrine sensitivity.
Pharmacology Medrysone is a topical anti-inflammatory corticoidsteroids for ophthalmic use. In patients with increased intraocular pressure and in those susceptible to a rise in intraocular pressure, there is less effect on pressure with medrysone than with dexamethasone or betamethasone. Corticoidsteroids inhibit the edema, fibrin deposition, capillary dilation, and phagocytic migration of the acute inflammatory response, as well as capillary proliferation, deposition of collagen, and scar formation.
Affected Organisms
Humans and other mammals
Absorption Rapidly absorbed following oral administration.
External Links
Wikipedia
RxList
Drugs.com
MP Biomedicals - 02155577 external link
(11β-Hydroxy-6α-methyl-4-pregnene-3,20-dione; Medrysone)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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