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1241684-29-6 molecular structure
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(1S,10R,11S,15S)-5-hydroxy-15-methyl(4,5,6-13C3)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

ChemBase ID: 142986
Molecular Formular: C18H22O2
Molecular Mass: 273.34404451
Monoisotopic Mass: 273.17204446
SMILES and InChIs

SMILES:
C[C@]12CC[C@@H]3c4c[13cH][13c]([13cH]c4CC[C@H]3[C@@H]1CCC2=O)O
Canonical SMILES:
O[13c]1[13cH]cc2c([13cH]1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI:
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1/i3+1,10+1,12+1
InChIKey:
DNXHEGUUPJUMQT-JTCDCFKFSA-N

Cite this record

CBID:142986 http://www.chembase.cn/molecule-142986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,15S)-5-hydroxy-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,15S)-5-hydroxy-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)-Estratrien-3-ol-17-one-13C3
3-Hydroxy-1,3,5(10)-estratrien-17-one-13C3
Estrone-2,3,4-13C3
3-羟基雌甾-1,3,5(10)-三烯-17-酮-13C3
雌(三烯酚)酮-13C3
雌酚酮-2,3,4-13C3
CAS Number
1241684-29-6
MDL Number
MFCD15144880
PubChem SID
162237212
PubChem CID
66995388

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
719544 external link Add to cart Please log in.
Data Source Data ID
PubChem 66995388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.326958  H Acceptors
H Donor LogD (pH = 5.5) 4.3090224 
LogD (pH = 7.4) 4.3085184  Log P 4.309029 
Molar Refractivity 79.0824 cm3 Polarizability 30.7614 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
258-260 °C(lit.) expand Show data source
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-60-61 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H350-H360 expand Show data source
GHS Precautionary statements
P201-P308 + P313 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 273.31 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C3C15H22O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 719544 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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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