Home > Compound List > Compound details
1217460-84-8 molecular structure
click picture or here to close

(1S,10R,11S,15S)-5-hydroxy-4-(13C)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

ChemBase ID: 141702
Molecular Formular: C19H24O3
Molecular Mass: 301.38471484
Monoisotopic Mass: 301.17589947
SMILES and InChIs

SMILES:
C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CCC2=O)O)O[13CH3]
Canonical SMILES:
[13CH3]Oc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI:
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1/i2+1
InChIKey:
WHEUWNKSCXYKBU-IQEHBMMRSA-N

Cite this record

CBID:141702 http://www.chembase.cn/molecule-141702.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,15S)-5-hydroxy-4-(13C)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
IUPAC Traditional name
(1S,10R,11S,15S)-5-hydroxy-4-(13C)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
Synonyms
2-Methoxy-13C,d3-estrone
2,3-Dihydroxy-1,3,5(10)-estratrien-17-one-2-methyl-13C,d3-ether
2-Hydroxyestrone 2-methyl-13C,d3-ether
3-Hydroxy-2-methoxy-13C,d3-1,3,5(10)-estratrien-17-one
2-甲氧基-13C,d3-雌酚酮
2,3-二羟基雌甾-1,3,5(10)-三烯-17-酮-2-甲醚-13C,d3
2-羟雌甾酮 2-甲醚-13C,d3
3-羟基-2-甲氧基-13C,d3-1,3,5(10)-雌甾三烯-17-酮
CAS Number
1217460-84-8
MDL Number
MFCD11656121
PubChem SID
162235936
PubChem CID
71310682

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
705705 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310682 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.2908  H Acceptors
H Donor LogD (pH = 5.5) 4.151351 
LogD (pH = 7.4) 4.150803  Log P 4.1513577 
Molar Refractivity 85.5456 cm3 Polarizability 33.277668 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
40-50/53 expand Show data source
Safety Statements
22-36-60-61 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351-H400 expand Show data source
GHS Precautionary statements
P273-P281 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
99 atom % 13C expand Show data source
Mol. Weight
mol wt 304.36 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13CC18D3H21O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 705705 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle