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1239-79-8 molecular structure
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(1S,2R,10S,11S,13R,14S,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

ChemBase ID: 109408
Molecular Formular: C22H32O2
Molecular Mass: 328.48828
Monoisotopic Mass: 328.24023026
SMILES and InChIs

SMILES:
O=C1C=C2[C@]([C@H]3CC[C@@]4([C@@H](C(=O)C)[C@@H](C[C@H]4[C@@H]3CC2)C)C)(C)CC1
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C)C)C)C
InChI:
InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17-,18+,19+,20-,21+,22+/m1/s1
InChIKey:
JYYRDDFNMDZIIP-SMWISZJMSA-N

Cite this record

CBID:109408 http://www.chembase.cn/molecule-109408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,13R,14S,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,10S,11S,13R,14S,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
Synonyms
16-α-METHYLPROGESTERONE
CAS Number
1239-79-8
PubChem SID
162094820
PubChem CID
9862261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05210907 external link Add to cart Please log in.
Data Source Data ID
PubChem 9862261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.904993  H Acceptors
H Donor LogD (pH = 5.5) 4.4356236 
LogD (pH = 7.4) 4.4356236  Log P 4.4356236 
Molar Refractivity 97.2539 cm3 Polarizability 38.242718 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

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210907 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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