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72590-77-3 molecular structure
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(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxo-14-[2-(propanoyloxy)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl butanoate

ChemBase ID: 170056
Molecular Formular: C28H40O7
Molecular Mass: 488.613
Monoisotopic Mass: 488.27740362
SMILES and InChIs

SMILES:
C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)COC(=O)CC)OC(=O)CCC)C)C
Canonical SMILES:
CCCC(=O)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)C(=O)COC(=O)CC
InChI:
InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1
InChIKey:
FOGXJPFPZOHSQS-AYVLZSQQSA-N

Cite this record

CBID:170056 http://www.chembase.cn/molecule-170056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxo-14-[2-(propanoyloxy)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl butanoate
IUPAC Traditional name
pandel
Synonyms
(11β)-11-Hydroxy-17-(1-oxobutoxy)-21-(1-oxopropoxy)pregn-4-ene-3,20-dione
17α-Butyryloxy-11β-hydroxy-21-propionyloxy-4-pregnene-3,20-dione
Hydrocortisone Buteprate
Hydrocortisone Probutate
Pandel
TS 408
Hydrocortisone 17-Butyrate 21-Propionate
CAS Number
72590-77-3
PubChem SID
164225966
PubChem CID
636398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H714665 external link Add to cart
PubChem 636398 external link
Data Source Data ID Price
TRC
H714665 external link Add to cart Please log in.
Data Source Data ID
PubChem 636398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.812843  H Acceptors
H Donor LogD (pH = 5.5) 4.0030575 
LogD (pH = 7.4) 4.0030575  Log P 4.0030575 
Molar Refractivity 129.5578 cm3 Polarizability 51.480667 Å3
Polar Surface Area 106.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H714665 external link
A synthetic adrenocorticosteroid that acts as an anti-inflammatory and anti-pruritic agents. It is used as a topical for the treatment of dermatologic disorders such as atopic dermatitis and psoriasis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mason, J. et al.: Br. J. Dermatol., 146, 351 (2002)
  • • Sears, H.W. et al.: Clin. Therap., 19, 710 (2002)
  • • Otomo, Y.Z. et al.: Nip. Yakur. Zas., 78, 647 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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