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154387-61-8 molecular structure
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(1S,2R,7R,10S,11S,14S,15S)-2,15-dimethyl-N-(2-methyl-1-oxopropan-2-yl)-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxamide

ChemBase ID: 168922
Molecular Formular: C23H34N2O3
Molecular Mass: 386.52766
Monoisotopic Mass: 386.25694296
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)C)C
Canonical SMILES:
O=CC(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/C23H34N2O3/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/h10,12-18H,5-9,11H2,1-4H3,(H,24,27)(H,25,28)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
InChIKey:
GWKLHNVFRBYLTN-WSBQPABSSA-N

Cite this record

CBID:168922 http://www.chembase.cn/molecule-168922.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)-2,15-dimethyl-N-(2-methyl-1-oxopropan-2-yl)-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)-2,15-dimethyl-N-(2-methyl-1-oxopropan-2-yl)-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxamide
Synonyms
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(1,1-Dimethyl-2-oxoethyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxamide
Finasteride-ω-al
Finasteride Carboxaldehyde
CAS Number
154387-61-8
PubChem SID
162263054
PubChem CID
15230774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F342005 external link Add to cart
PubChem 15230774 external link
Data Source Data ID Price
TRC
F342005 external link Add to cart Please log in.
Data Source Data ID
PubChem 15230774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.269881  H Acceptors
H Donor LogD (pH = 5.5) 2.34024 
LogD (pH = 7.4) 2.3404465  Log P 2.3404496 
Molar Refractivity 108.7568 cm3 Polarizability 42.427856 Å3
Polar Surface Area 75.27 Å2

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 - F342005 external link
A metabolite of Finasteride (F342000) in human bile (M2 metabolite).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Faller, B., et al.: Biochemistry, 32, 5705 (1993)
  • • Carlin, J.R., Drug Metab. Dispos., 25, 100 (1993)
  • • Bergman, E., et al.: Eur. J. Pharm. Sci., 29, 205 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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