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1037511-17-3 molecular structure
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(1R,2S,7S,10R,11S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl decanoate

ChemBase ID: 167649
Molecular Formular: C28H46O3
Molecular Mass: 430.66304
Monoisotopic Mass: 430.34469533
SMILES and InChIs

SMILES:
C1C(=O)C[C@H]2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(CC2)OC(=O)CCCCCCCCC)C
Canonical SMILES:
CCCCCCCCCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@@H]1CCC(=O)C2
InChI:
InChI=1S/C28H46O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h20,22-26H,3-19H2,1-2H3/t20-,22-,23+,24+,25-,26?,28-/m0/s1
InChIKey:
DCESQVOXBITSNE-CUVYADLESA-N

Cite this record

CBID:167649 http://www.chembase.cn/molecule-167649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,7S,10R,11S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl decanoate
IUPAC Traditional name
(1R,2S,7S,10R,11S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl decanoate
Synonyms
17β-Hydroxy-5-a-estran-3-one-17β-decanoate
17β-Hydroxy-19-nor-5-α-Αndrostan-3-one-17β-decanoate
4,5-Dihydro-19-nortestosterone-17β-decanoate
CAS Number
1037511-17-3
PubChem SID
162261782
PubChem CID
71316177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D449210 external link Add to cart
PubChem 71316177 external link
Data Source Data ID Price
TRC
D449210 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.3648524  LogD (pH = 7.4) 7.3648524 
Log P 7.3648524  Molar Refractivity 125.1134 cm3
Polarizability 50.22473 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Waxy Solid expand Show data source
Melting Point
33-34°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D449210 external link
Testosterone derivative. Controlled substance.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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