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4999-76-2 molecular structure
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(1S,2R,10R,11S,14R,15S)-5-(acetyloxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-yl acetate

ChemBase ID: 166773
Molecular Formular: C22H30O4
Molecular Mass: 358.4712
Monoisotopic Mass: 358.21440944
SMILES and InChIs

SMILES:
C1C(=CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@H]1OC(=O)C)C)OC(=O)C
Canonical SMILES:
CC(=O)OC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]1([C@H]3CC[C@H]1OC(=O)C)C
InChI:
InChI=1S/C22H30O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h4,12,17-21H,5-11H2,1-3H3/t17-,18+,19+,20-,21+,22-/m0/s1
InChIKey:
GAIRDOKUNQTVPZ-PMHZBBCSSA-N

Cite this record

CBID:166773 http://www.chembase.cn/molecule-166773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,14R,15S)-5-(acetyloxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-yl acetate
IUPAC Traditional name
(1S,2R,10R,11S,14R,15S)-5-(acetyloxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-yl acetate
Synonyms
(17β)-Estra-3,5-diene-3,17-diol 3,17-Diacetate
(17β)-Estra-3,5-diene-3,17-diol Diacetate
3,17β-Diacetoxy-3,5-estradiene
CAS Number
4999-76-2
PubChem SID
162260906
PubChem CID
71315873

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D327600 external link Add to cart
PubChem 71315873 external link
Data Source Data ID Price
TRC
D327600 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315873 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0481246  LogD (pH = 7.4) 3.0481246 
Log P 3.0481246  Molar Refractivity 100.8025 cm3
Polarizability 39.38226 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D327600 external link
Reagent used in the preparation of various steroids.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Li, C., et al.: Steroids, 75, 859 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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