Home > Compound List > Compound details
979-32-8 molecular structure
click picture or here to close

5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate

ChemBase ID: 105494
Molecular Formular: C23H32O3
Molecular Mass: 356.49838
Monoisotopic Mass: 356.23514488
SMILES and InChIs

SMILES:
CCCCC(=O)OC1CCC2C3CCc4c(ccc(O)c4)C3CCC12C
Canonical SMILES:
CCCCC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O
InChI:
InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3
InChIKey:
RSEPBGGWRJCQGY-UHFFFAOYSA-N

Cite this record

CBID:105494 http://www.chembase.cn/molecule-105494.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate
5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl pentanoate
IUPAC Traditional name
5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate
5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl pentanoate
Synonyms
β-Estradiol 17-valerate
1,3,5(10)-Estratriene-3,17-beta-Diol-17-Valerate
Altadiol
Estravel
β-ESTRADIOL-17-VALERATE
1,3,5(10)-Estratriene-3,17β-diol 17-pentanote
1,3,5(10)-雌三烯-3,17β-二醇 17-戊酸酯
β-雌二醇 17-戊酸酯
CAS Number
979-32-8
EC Number
213-559-2
MDL Number
MFCD00056541
Beilstein Number
2480357
PubChem SID
162092353
24894423
PubChem CID
3267

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3267 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.327061  H Acceptors
H Donor LogD (pH = 5.5) 5.7762933 
LogD (pH = 7.4) 5.7757893  Log P 5.7763 
Molar Refractivity 102.8851 cm3 Polarizability 40.661385 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140-145°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
KG5793000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
60-61 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H360 expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Purity
≥98% expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C23H32O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 46557 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle