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42302-24-9 molecular structure
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(2R,3S,4R,6R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-hydroxyacetate

ChemBase ID: 167663
Molecular Formular: C22H36O5
Molecular Mass: 380.51824
Monoisotopic Mass: 380.25627425
SMILES and InChIs

SMILES:
[C@]1([C@H]([C@@H](C23[C@H](C([C@@H](C1)OC(=O)CO)([C@@H](CC3)C)C)C(=O)CC2)C)O)(CC)C
Canonical SMILES:
OCC(=O)O[C@@H]1C[C@@](C)(CC)[C@@H](O)[C@@H](C23[C@H](C1(C)[C@H](C)CC2)C(=O)CC3)C
InChI:
InChI=1S/C22H36O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h13-14,16,18-19,23,26H,6-12H2,1-5H3/t13-,14+,16-,18+,19+,20-,21?,22?/m1/s1
InChIKey:
RTOIPDPHQXGIRG-JKZASVEESA-N

Cite this record

CBID:167663 http://www.chembase.cn/molecule-167663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,6R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-hydroxyacetate
IUPAC Traditional name
(2R,3S,4R,6R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-hydroxyacetate
Synonyms
2-Hydroxy-acetic Acid (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-Ethyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl Ester
Dihydropleuromutilin
CAS Number
42302-24-9
PubChem SID
162261796
PubChem CID
46783722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D449275 external link Add to cart
PubChem 46783722 external link
Data Source Data ID Price
TRC
D449275 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.1081  H Acceptors
H Donor LogD (pH = 5.5) 2.9020178 
LogD (pH = 7.4) 2.902017  Log P 2.9020178 
Molar Refractivity 102.1985 cm3 Polarizability 41.157166 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
141-143°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D449275 external link
Intermediate in the preparation of Azamulin

REFERENCES

REFERENCES

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PATENTS

PATENTS

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