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1241684-28-5 molecular structure
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(1S,10R,11S,13R,15S)-5,13-dihydroxy-15-methyl(4,5,6-13C3)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

ChemBase ID: 143494
Molecular Formular: C18H22O3
Molecular Mass: 289.34344451
Monoisotopic Mass: 289.16695908
SMILES and InChIs

SMILES:
C[C@]12CC[C@@H]3c4c[13cH][13c]([13cH]c4CC[C@H]3[C@@H]1C[C@H](C2=O)O)O
Canonical SMILES:
O[13c]1[13cH]cc2c([13cH]1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)O)C
InChI:
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1/i3+1,8+1,11+1
InChIKey:
WPOCIZJTELRQMF-SUZPQBOQSA-N

Cite this record

CBID:143494 http://www.chembase.cn/molecule-143494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,13R,15S)-5,13-dihydroxy-15-methyl(4,5,6-13C3)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
IUPAC Traditional name
(1S,10R,11S,13R,15S)-5,13-dihydroxy-15-methyl(4,5,6-13C3)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
Synonyms
1,3,5(10)-Estratriene-3,16α-diol-17-one-13C3
16-α-Hydroxyestrone-2,3,4-13C3
1,3,5(10)-雌甾三烯-3,16α-二醇-17-酮-13C3
16-α-羟雌甾酮-2,3,4-13C3
CAS Number
1241684-28-5
MDL Number
MFCD17015242
PubChem SID
162237713
PubChem CID
71310964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
731641 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.326568  H Acceptors
H Donor LogD (pH = 5.5) 3.4379566 
LogD (pH = 7.4) 3.4374518  Log P 3.437963 
Molar Refractivity 80.5746 cm3 Polarizability 31.379839 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 289.31 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C3C15H22O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 731641 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Other Notes
To best serve customer requests, each order is packaged and shipped on demand approximately 2 weeks after receipt of an order. If you have questions regarding availability and price, please contact the Stable Isotope Customer Service Group at 937-859-1808 (1-800-448-9760 for US & Canada) or email us at isosales@sial.com.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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