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61612-83-7 molecular structure
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sodium (11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-5-yl sulfate

ChemBase ID: 165637
Molecular Formular: C18H19NaO5S
Molecular Mass: 370.39523
Monoisotopic Mass: 370.08508899
SMILES and InChIs

SMILES:
c1c(cc2c(c1)C1=C(CC2)[C@H]2[C@](CC1)(C(=O)CC2)C)OS(=O)(=O)[O-].[Na+]
Canonical SMILES:
O=C1CC[C@@H]2[C@]1(C)CCC1=C2CCc2c1ccc(c2)OS(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t16-,18-;/m0./s1
InChIKey:
LLUMKBPKZHXWDL-AKXYIILFSA-M

Cite this record

CBID:165637 http://www.chembase.cn/molecule-165637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-5-yl sulfate
IUPAC Traditional name
sodium (11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-5-yl sulfate
Synonyms
3-(Sulfooxy)-estra-1,3,5(10),8-tetraen-17-one Sodium Salt
Δ8,9-Dehydroestrone Sodium Sulfate
Δ8,9-Dehydro Estrone 3-Sulfate Sodium Salt
CAS Number
61612-83-7
PubChem SID
162259770
PubChem CID
23676222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D229645 external link Add to cart
PubChem 23676222 external link
Data Source Data ID Price
TRC
D229645 external link Add to cart Please log in.
Data Source Data ID
PubChem 23676222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.8302228  H Acceptors
H Donor LogD (pH = 5.5) 1.1468177 
LogD (pH = 7.4) 1.146813  Log P 3.5232117 
Molar Refractivity 88.5359 cm3 Polarizability 35.277966 Å3
Polar Surface Area 83.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - D229645 external link
A dehydroestrone (D229640) derivative. Used in hormone replacement therapy.

REFERENCES

REFERENCES

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  • • McErlane, K., et al.: J. Pharm. Sci., 66, 523 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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