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104239-97-6 molecular structure
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(2R,7R,10S,11S,14R,15S)-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxylic acid

ChemBase ID: 175988
Molecular Formular: C19H27NO3
Molecular Mass: 317.42258
Monoisotopic Mass: 317.19909373
SMILES and InChIs

SMILES:
C1=CC(=O)N[C@H]2[C@]1(C1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)C(=O)O)C)C
Canonical SMILES:
O=C1C=C[C@]2([C@H](N1)CC[C@@H]1C2CC[C@]2([C@H]1CC[C@H]2C(=O)O)C)C
InChI:
InChI=1S/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h8,10-15H,3-7,9H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13?,14-,15+,18-,19+/m0/s1
InChIKey:
FDESQZBVTKLIQN-JOVRCNNESA-N

Cite this record

CBID:175988 http://www.chembase.cn/molecule-175988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,7R,10S,11S,14R,15S)-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxylic acid
IUPAC Traditional name
(2R,7R,10S,11S,14R,15S)-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxylic acid
Synonyms
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-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-carboxylic Acid Methyl Ester
(5α,17β)-3-oxo-4-Azaandrost-1-ene-17-carboxylic Acid Methyl Ester
3-Oxo-4-aza-5α-αndrost-1-ene-17β-carboxylic Acid
CAS Number
104239-97-6
PubChem SID
164231898
PubChem CID
71751365

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O847250 external link Add to cart
PubChem 71751365 external link
Data Source Data ID Price
TRC
O847250 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751365 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.763373  H Acceptors
H Donor LogD (pH = 5.5) 1.7926182 
LogD (pH = 7.4) 0.016504638  Log P 2.602819 
Molar Refractivity 87.6715 cm3 Polarizability 34.295666 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
n-Propanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>260°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O847250 external link
A novel intermediate in the synthesis of Finasteride, a 5α-reductase inhibitor used for treatment of benign prostatic hyperplasia acne, seborrhea, female hirsutism, prostatitis, and prostatic carcinoma and other hyperandrogenetic related disorders.

REFERENCES

REFERENCES

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  • • Bakshi., et al.: J. Med. Chem., 38, 3189 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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