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153004-09-2 molecular structure
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(1S,8R,9S,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: 173051
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-/m0/s1
InChIKey:
YNSWRBIARUSJLI-MMWDCRDKSA-N

Cite this record

CBID:173051 http://www.chembase.cn/molecule-173051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,8R,9S,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,9S,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,7α,17β)-3-Methoxy-7-methyl-6-(phenylsulfonyl)-estra-1,3,5(10)-trien-17-ol
3-Methoxy-7α-methyl-6β-(phenylsulfonyl) Estradiol
CAS Number
153004-09-2
PubChem SID
164228961
PubChem CID
71750120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M264640 external link Add to cart
PubChem 71750120 external link
Data Source Data ID Price
TRC
M264640 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.83213  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 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid 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 - M264640 external link
Estradiol derivative. Used in the preparation of alkylated estratrienes.

REFERENCES

REFERENCES

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  • • 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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