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116285-36-0 molecular structure
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(1S,2R,7R,10S,11S,14S,15S)-N-(1-hydroxy-2-methylpropan-2-yl)-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxamide

ChemBase ID: 168925
Molecular Formular: C23H36N2O3
Molecular Mass: 388.54354
Monoisotopic Mass: 388.27259302
SMILES and InChIs

SMILES:
C1=CC(=O)N[C@H]2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)C(=O)NC(CO)(C)C)C)C
Canonical SMILES:
OCC(NC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)N2)(C)C
InChI:
InChI=1S/C23H36N2O3/c1-21(2,13-26)25-20(28)17-7-6-15-14-5-8-18-23(4,12-10-19(27)24-18)16(14)9-11-22(15,17)3/h10,12,14-18,26H,5-9,11,13H2,1-4H3,(H,24,27)(H,25,28)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
InChIKey:
MFUJYZCMHDCXGQ-WSBQPABSSA-N

Cite this record

CBID:168925 http://www.chembase.cn/molecule-168925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,7R,10S,11S,14S,15S)-N-(1-hydroxy-2-methylpropan-2-yl)-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxamide
IUPAC Traditional name
(1S,2R,7R,10S,11S,14S,15S)-N-(1-hydroxy-2-methylpropan-2-yl)-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxamide
Synonyms
(5α,17β)-N-(2-Hydroxy-1,1-dimethylethyl)-3-oxo- 4-azaandrost-1-ene-17-carboxamide
Finasteride 2-(2-Methylpropanol)amide
CAS Number
116285-36-0
PubChem SID
162263057
PubChem CID
15230776

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F342020 external link Add to cart
PubChem 15230776 external link
Data Source Data ID Price
TRC
F342020 external link Add to cart Please log in.
Data Source Data ID
PubChem 15230776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.326564  H Acceptors
H Donor LogD (pH = 5.5) 2.026381 
LogD (pH = 7.4) 2.0265992  Log P 2.026602 
Molar Refractivity 109.7397 cm3 Polarizability 42.97321 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F342020 external link
A metabolite of Finasteride (F342000) (M-1 metabolite), an inhibitor of 5α-reductase, the enzyme which converts testosterone to the more potent androgen, 5α-dihydrotestosterone.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Carlin, J., et al.: Drug Metab. Dispos., 20, 148 (1992)
  • • Huskey, S., et al.: Drug Metab. Dispos., 23, 1126 (1992)
  • • Ishii, Y., et al.: Xenobio. Metabol. Dispos., 10, 197 (1992)
  • • Roylance, P., et al.: Biomed. Pharmacother., 49, 332 (1992)
  • • Lundahl, A., et a
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PATENTS

PATENTS

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INTERNET

INTERNET

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