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14982-20-8 molecular structure
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(1S,10R,11S,13R,15S)-5-(benzyloxy)-13-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

ChemBase ID: 161564
Molecular Formular: C25H28O3
Molecular Mass: 376.48802
Monoisotopic Mass: 376.20384476
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)[C@@H](C2)O)C)OCc1ccccc1
Canonical SMILES:
O[C@@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OCc1ccccc1
InChI:
InChI=1S/C25H28O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-23,26H,7,9,11-12,14-15H2,1H3/t20-,21-,22+,23-,25+/m1/s1
InChIKey:
SUPOXPOBSXUHRG-ABMICEGHSA-N

Cite this record

CBID:161564 http://www.chembase.cn/molecule-161564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,13R,15S)-5-(benzyloxy)-13-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
IUPAC Traditional name
(1S,10R,11S,13R,15S)-5-(benzyloxy)-13-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
Synonyms
3-(Benzyloxy)-16α-hydroxy-estra-1,3,5(10)-trien-17-one
3-O-Benzyl 16α-Hydroxy Estrone
CAS Number
14982-20-8
PubChem SID
162255699
PubChem CID
71313825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B279035 external link Add to cart
PubChem 71313825 external link
Data Source Data ID Price
TRC
B279035 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.382196  H Acceptors
H Donor LogD (pH = 5.5) 5.30833 
LogD (pH = 7.4) 5.30833  Log P 5.30833 
Molar Refractivity 109.6695 cm3 Polarizability 42.889893 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)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid 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 - B279035 external link
Protected Estradiol metabolite.

REFERENCES

REFERENCES

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  • • Nambara, T., et al.: Chem. Pharm. Bull., 15, 1232 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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