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2640-38-2 molecular structure
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(1R,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one

ChemBase ID: 176890
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](C=C2)[C@H]2[C@](CC1)([C@H](CC2)C(=O)C)C)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@H]2CC[C@]2([C@H]1CC[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/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20-,21+/m0/s1
InChIKey:
JGMOKGBVKVMRFX-AUYGFBLUSA-N

Cite this record

CBID:176890 http://www.chembase.cn/molecule-176890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one
IUPAC Traditional name
(1R,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one
Synonyms
9β-Pregna-4,6-diene-3,20-dione
CAS Number
2640-38-2
PubChem SID
164232800
PubChem CID
21146360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P704930 external link Add to cart
PubChem 21146360 external link
Data Source Data ID Price
TRC
P704930 external link Add to cart Please log in.
Data Source Data ID
PubChem 21146360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.291891  H Acceptors
H Donor LogD (pH = 5.5) 3.7866828 
LogD (pH = 7.4) 3.7866828  Log P 3.7866828 
Molar Refractivity 93.8219 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 - P704930 external link
9β-Pregna-4,6-diene-3,20-dione is a derivative of Progesterone (P755900).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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