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24377-08-0 molecular structure
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(1S,2R,10R,14R,15R)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,11-dien-5-one

ChemBase ID: 176891
Molecular Formular: C21H28O2
Molecular Mass: 312.44582
Monoisotopic Mass: 312.20893014
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)C2=CC[C@H]([C@]2(CC1)C)C(=O)C)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@H]2C(=O)C)C)C
InChI:
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h7,12,16-17,19H,4-6,8-11H2,1-3H3/t16-,17-,19-,20-,21+/m0/s1
InChIKey:
IXCUVBOSDZZTGA-JZTRKIHISA-N

Cite this record

CBID:176891 http://www.chembase.cn/molecule-176891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,14R,15R)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,11-dien-5-one
IUPAC Traditional name
(1S,2R,10R,14R,15R)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,11-dien-5-one
Synonyms
Pregna-4,14-diene-3,20-dione
CAS Number
24377-08-0
PubChem SID
164232801
PubChem CID
71751753

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P704950 external link Add to cart
PubChem 71751753 external link
Data Source Data ID Price
TRC
P704950 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751753 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.709044  H Acceptors
H Donor LogD (pH = 5.5) 3.7430248 
LogD (pH = 7.4) 3.7430248  Log P 3.7430248 
Molar Refractivity 93.5553 cm3 Polarizability 36.159924 Å3
Polar Surface Area 34.14 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 - P704950 external link
Progesterone derivative

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wilks, J., et al.: Steroids, 35, 697 (1980)
  • • Templeton, J., et al.: J. Med. Chem., 30, 1502 (1980)
  • • Blackmore, P., et al.: Mol. Pharmacol., 49, 727 (1980)
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PATENTS

PATENTS

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INTERNET

INTERNET

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