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210241-63-7 molecular structure
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(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl (1-14C)octadecanoate

ChemBase ID: 168256
Molecular Formular: C36H58O3
Molecular Mass: 540.83646199
Monoisotopic Mass: 540.44183771
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O[14C](=O)CCCCCCCCCCCCCCCCC)C)O
Canonical SMILES:
CCCCCCCCCCCCCCCCC[14C](=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
InChI:
InChI=1S/C36H58O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-34-24-23-33-32-21-19-28-27-29(37)20-22-30(28)31(32)25-26-36(33,34)2/h20,22,27,31-34,37H,3-19,21,23-26H2,1-2H3/t31-,32-,33+,34+,36+/m1/s1/i35+2
InChIKey:
KIADYVOYCQRXRE-UVYRUDQVSA-N

Cite this record

CBID:168256 http://www.chembase.cn/molecule-168256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl (1-14C)octadecanoate
IUPAC Traditional name
(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl (1-14C)octadecanoate
Synonyms
(17β)-Estra-1,3,5(10)-triene-3,17-diol 17-(Octadecanoate-1-14C)
Estradiol 17-O-Octadecanoate-1-14C
CAS Number
210241-63-7
PubChem SID
162262388
PubChem CID
71316477

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E888800 external link Add to cart
PubChem 71316477 external link
Data Source Data ID Price
TRC
E888800 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316477 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.327061  H Acceptors
H Donor LogD (pH = 5.5) 11.555686 
LogD (pH = 7.4) 11.5551815  Log P 11.555693 
Molar Refractivity 162.6981 cm3 Polarizability 64.63809 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - E888800 external link
Labelled Estradiol 17-O-Octadecanoate (E888500). Estradiol 17-O-octadecanoate is one of the estradiol fatty acid esters which are the most potent of the naturally occurring steroidal estrogens.

REFERENCES

REFERENCES

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  • • Jones, D., et al.: J. Steroid Biochem., 22, 243 (1985)
  • • Odum, J., et al.: Reg. Toxicol. Pharmacol., 25, 176 (1985)
  • • Kanji, S., et al.: Clin. Endocrinol. Metab., 84, 2481 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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