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153004-08-1 molecular structure
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(1S,10R,11S,14R,15S)-8-(benzenesulfonyl)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8-tetraen-14-yl acetate

ChemBase ID: 173101
Molecular Formular: C27H30O5S
Molecular Mass: 466.5891
Monoisotopic Mass: 466.18139506
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@H]1[C@@H](C=C2S(=O)(=O)c2ccccc2)[C@H]2[C@](CC1)([C@@H](CC2)OC(=O)C)C)OC
Canonical SMILES:
COc1ccc2c(c1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2OC(=O)C)C)S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C27H30O5S/c1-17(28)32-26-12-11-24-22-16-25(33(29,30)19-7-5-4-6-8-19)23-15-18(31-3)9-10-20(23)21(22)13-14-27(24,26)2/h4-10,15-16,21-22,24,26H,11-14H2,1-3H3/t21-,22-,24+,26-,27+/m1/s1
InChIKey:
DSDJVRLMXSLPID-WIOQOGMWSA-N

Cite this record

CBID:173101 http://www.chembase.cn/molecule-173101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,14R,15S)-8-(benzenesulfonyl)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8-tetraen-14-yl acetate
IUPAC Traditional name
(1S,10R,11S,14R,15S)-8-(benzenesulfonyl)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8-tetraen-14-yl acetate
Synonyms
(17β)-3-Methoxy-6-(phenylsulfonyl)-estra-1,3,5(10),6-tetraen-17-ol Acetate
3-Methoxy-6-phenylsulfonyl-6,7-didehydro Estradiol
CAS Number
153004-08-1
PubChem SID
164229011
PubChem CID
71750135

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M265470 external link Add to cart
PubChem 71750135 external link
Data Source Data ID Price
TRC
M265470 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.558152  LogD (pH = 7.4) 4.558152 
Log P 4.558152  Molar Refractivity 128.0987 cm3
Polarizability 50.678318 Å3 Polar Surface Area 69.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Light Brown Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M265470 external link
Estradiol derivative. Used in the preparation of alkylated estratrienes.

REFERENCES

REFERENCES

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  • • Kuenzer, H. et al.: Tetrahedron Lett. 37, 1771 (1996)
  • • Kuenzer, H. et al.: Tetrahedron Lett. 35, 1691 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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