Home > Compound List > Compound details
2454-11-7 molecular structure
click picture or here to close

(1S,2R,10S,11S,14S,15S,17R)-14,17-dihydroxy-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-4-carbaldehyde

ChemBase ID: 1353
Molecular Formular: C21H28O4
Molecular Mass: 344.44462
Monoisotopic Mass: 344.19875938
SMILES and InChIs

SMILES:
O[C@@]1([C@@]2([C@H]([C@H]3[C@H]([C@H](O)C2)[C@@]2(C(=CC(=O)C(=C2)C=O)CC3)C)CC1)C)C
Canonical SMILES:
O=CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C
InChI:
InChI=1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1
InChIKey:
AMVODTGMYSRMNP-GNIMZFFESA-N

Cite this record

CBID:1353 http://www.chembase.cn/molecule-1353.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,14S,15S,17R)-14,17-dihydroxy-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-4-carbaldehyde
(1S,2R,10S,11S,14S,15S,17R)-14,17-dihydroxy-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-4-carbaldehyde
IUPAC Traditional name
formebolone
Synonyms
(11α,17β)-11,17-Dihydroxy-17-methyl-3-oxoandrosta-1,4-diene-2-carboxaldehyde
2-Formyl-11α-hydroxy-1-methyltestosterone
2-Formyl-17α-methylandrosta-1,4-dien-11α,17β-diol-3-one
2-Formyl-17α-methylandrosta-1,4-diene-11α,17β-dihydroxy-3-one
2-Formyl-17α-methylandrosta-1,4-diene-11α,17β-diol-3-one
Formebolone
Formyldienolone
Esiclene
Hubernol
CAS Number
2454-11-7
PubChem SID
160964813
46508967
PubChem CID
17150
Wikipedia Title
Formebolone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
TRC
F685300 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 14.39258  H Acceptors
H Donor LogD (pH = 5.5) 1.7636855 
LogD (pH = 7.4) 1.7636855  Log P 1.7636855 
Molar Refractivity 96.9027 cm3 Polarizability 37.39907 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.59  LOG S -3.76 
Solubility (Water) 6.05e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
543.6°C expand Show data source
Density
1.24 g/mL expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia TRC TRC
DrugBank - DB01569 external link
Drug information: illicit; experimental
Toronto Research Chemicals - F685300 external link
This is a controlled substance (anabolic steroid). Anabolic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • De Marchi, et al.: Arzneim.-Forsch., 23, 1583 (1973)
  • • Masse, R., et al.: Anal. Chim. Acta, 247, 211 (1973)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle