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156137-95-0 molecular structure
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(1S,8R,9R,10R,11S,14S,15S)-8-(benzenesulfonyl)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol

ChemBase ID: 173050
Molecular Formular: C26H32O4S
Molecular Mass: 440.59488
Monoisotopic Mass: 440.2021305
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@H]1[C@@H]([C@H]([C@H]2S(=O)(=O)c2ccccc2)C)[C@H]2[C@](CC1)([C@H](CC2)O)C)OC
Canonical SMILES:
COc1ccc2c(c1)[C@@H]([C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C)S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C26H32O4S/c1-16-24-20(13-14-26(2)22(24)11-12-23(26)27)19-10-9-17(30-3)15-21(19)25(16)31(28,29)18-7-5-4-6-8-18/h4-10,15-16,20,22-25,27H,11-14H2,1-3H3/t16-,20-,22+,23+,24-,25-,26+/m1/s1
InChIKey:
YNSWRBIARUSJLI-HLDOOMMESA-N

Cite this record

CBID:173050 http://www.chembase.cn/molecule-173050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,8R,9R,10R,11S,14S,15S)-8-(benzenesulfonyl)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol
IUPAC Traditional name
(1S,8R,9R,10R,11S,14S,15S)-8-(benzenesulfonyl)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol
Synonyms
(6β,7β,17β)-3-Methoxy-7-methyl-6-(phenylsulfonyl)-estra-1,3,5(10)-trien-17-ol
3-Methoxy-7β-methyl-6β-(phenylsulfonyl) Estradiol
CAS Number
156137-95-0
PubChem SID
164228960
PubChem CID
71750119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M264635 external link Add to cart
PubChem 71750119 external link
Data Source Data ID Price
TRC
M264635 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.662067  LogD (pH = 7.4) 4.662067 
Log P 4.662067  Molar Refractivity 122.0084 cm3
Polarizability 48.86411 Å3 Polar Surface Area 63.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 18.83213 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M264635 external link
Estradiol derivative used in the preparation of alkylated estratrienes.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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