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116285-37-1 molecular structure
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2-{[(1S,2R,7R,10S,11S,14S,15S)-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-14-yl]formamido}-2-methylpropanoic acid

ChemBase ID: 168924
Molecular Formular: C23H34N2O4
Molecular Mass: 402.52706
Monoisotopic Mass: 402.25185758
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(C)(C)C(=O)O)C)C
Canonical SMILES:
O=C1C=C[C@]2([C@H](N1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)NC(C(=O)O)(C)C)C)C
InChI:
InChI=1S/C23H34N2O4/c1-21(2,20(28)29)25-19(27)16-7-6-14-13-5-8-17-23(4,12-10-18(26)24-17)15(13)9-11-22(14,16)3/h10,12-17H,5-9,11H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t13-,14-,15-,16+,17+,22-,23+/m0/s1
InChIKey:
OFTBMAPJHKDDJV-MKMSXTRJSA-N

Cite this record

CBID:168924 http://www.chembase.cn/molecule-168924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(1S,2R,7R,10S,11S,14S,15S)-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-14-yl]formamido}-2-methylpropanoic acid
IUPAC Traditional name
2-{[(1S,2R,7R,10S,11S,14S,15S)-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-14-yl]formamido}-2-methylpropanoic acid
Synonyms
2-Methyl-N-[[(5α,17β)-3-oxo-4-azaandrost-1-en-17-yl]carbonyl]alanine
Finasteride Carboxylic Acid
CAS Number
116285-37-1
PubChem SID
162263056
PubChem CID
18632991

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F342015 external link Add to cart
PubChem 18632991 external link
Data Source Data ID Price
TRC
F342015 external link Add to cart Please log in.
Data Source Data ID
PubChem 18632991 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.04742  H Acceptors
H Donor LogD (pH = 5.5) 1.0291094 
LogD (pH = 7.4) -0.6357625  Log P 2.3997364 
Molar Refractivity 109.6822 cm3 Polarizability 42.886894 Å3
Polar Surface Area 95.5 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 - F342015 external link
A metabolite of Finasteride (F342000), 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 al
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PATENTS

PATENTS

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INTERNET

INTERNET

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