Home > Compound List > Compound details
25092-42-6 molecular structure
click picture or here to close

(1S,2R,10R,11S,14R,15S,17S)-14-acetyl-14-hydroxy-15,17-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 165464
Molecular Formular: C21H30O3
Molecular Mass: 330.4611
Monoisotopic Mass: 330.21949482
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1C)([C@@](CC2)(O)C(=O)C)C
Canonical SMILES:
O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](C)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C
InChI:
InChI=1S/C21H30O3/c1-12-11-20(3)18(8-9-21(20,24)13(2)22)17-6-4-14-10-15(23)5-7-16(14)19(12)17/h10,12,16-19,24H,4-9,11H2,1-3H3/t12-,16-,17-,18-,19+,20-,21-/m0/s1
InChIKey:
USGPYONVMYBUCZ-UNNCYPMBSA-N

Cite this record

CBID:165464 http://www.chembase.cn/molecule-165464.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,14R,15S,17S)-14-acetyl-14-hydroxy-15,17-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,10R,11S,14R,15S,17S)-14-acetyl-14-hydroxy-15,17-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
17-Hydroxy-11β-methyl-19-norpregn-4-ene-3,20-dione
Deacetyl Norprogesterone
CAS Number
25092-42-6
PubChem SID
162259597
PubChem CID
71315219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D199005 external link Add to cart
PubChem 71315219 external link
Data Source Data ID Price
TRC
D199005 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.699184  H Acceptors
H Donor LogD (pH = 5.5) 3.3881512 
LogD (pH = 7.4) 3.388149  Log P 3.3881512 
Molar Refractivity 94.1788 cm3 Polarizability 37.013763 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D199005 external link
A metabolite of Norprogesterone (N686500).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kaneko, H., et al.: Biol. Reprod., 53, 931 (1995)
  • • Brown, M., et al.: J. Anim. Sci., 80, 2522 (1995)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle