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1158830-87-5 molecular structure
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1-[(1S,2R,5S,11R,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-14-yl]ethan-1-one

ChemBase ID: 165682
Molecular Formular: C21H30O2
Molecular Mass: 314.4617
Monoisotopic Mass: 314.2245802
SMILES and InChIs

SMILES:
C1[C@@H](CC2=CC=C3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C)O
Canonical SMILES:
O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C
InChI:
InChI=1S/C21H30O2/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/h4-5,15,17-19,23H,6-12H2,1-3H3/t15-,17+,18-,19-,20-,21+/m0/s1
InChIKey:
QTVNPWWLYMFLEI-UIALTGQGSA-N

Cite this record

CBID:165682 http://www.chembase.cn/molecule-165682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1S,2R,5S,11R,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-14-yl]ethan-1-one
IUPAC Traditional name
1-[(1S,2R,5S,11R,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-14-yl]ethanone
Synonyms
(3β,9β)-3-Hydroxy-pregna-5,7-dien-20-one
7,8-Dehydro Pregnenolone
CAS Number
1158830-87-5
PubChem SID
162259815
PubChem CID
99475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D230020 external link Add to cart
PubChem 99475 external link
Data Source Data ID Price
TRC
D230020 external link Add to cart Please log in.
Data Source Data ID
PubChem 99475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.270805  H Acceptors
H Donor LogD (pH = 5.5) 3.1757789 
LogD (pH = 7.4) 3.1757789  Log P 3.1757789 
Molar Refractivity 94.6067 cm3 Polarizability 36.70867 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D230020 external link
Vitamin D3 derivative.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zmijewski, M. et al.: Photochemical & Photobiological Sciences 7, 1570 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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