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242130-33-2 molecular structure
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methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,10R,11S,14S,15S)-14-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylate

ChemBase ID: 168076
Molecular Formular: C35H42O12
Molecular Mass: 654.70078
Monoisotopic Mass: 654.26762678
SMILES and InChIs

SMILES:
O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(C#C)OC(=O)C)C)[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
COC(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@]3(C#C)OC(=O)C)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C35H42O12/c1-8-35(47-21(5)39)16-14-27-26-11-9-22-17-23(10-12-24(22)25(26)13-15-34(27,35)6)45-33-31(44-20(4)38)29(43-19(3)37)28(42-18(2)36)30(46-33)32(40)41-7/h1,10,12,17,25-31,33H,9,11,13-16H2,2-7H3/t25-,26-,27+,28+,29+,30+,31-,33-,34+,35-/m1/s1
InChIKey:
ZXMVMOYDVQLQJF-IFWVSRNCSA-N

Cite this record

CBID:168076 http://www.chembase.cn/molecule-168076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,10R,11S,14S,15S)-14-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylate
IUPAC Traditional name
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,10R,11S,14S,15S)-14-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylate
Synonyms
(17α)-17-(Acetyloxy)-19-norpregna-1,3,5(10)-trien-20-yn-3-yl-β-D-Glucopyranosiduronic Acid Methyl Ester Triacetate
Ethynyl Estradiol 17-Acetate 3-(2',3',4'-Tri-O-acetyl)-β-D-glucuronide Methyl Ester
CAS Number
242130-33-2
PubChem SID
162262208
PubChem CID
71316363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E685140 external link Add to cart
PubChem 71316363 external link
Data Source Data ID Price
TRC
E685140 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8599553  LogD (pH = 7.4) 3.8599553 
Log P 3.8599553  Molar Refractivity 160.7614 cm3
Polarizability 64.93579 Å3 Polar Surface Area 149.96 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform 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 - E685140 external link
Intermediate for the preparation of Ethynylestradiol 3-β-D-Glucuronid.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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