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933762-22-2 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-[(4-methylbenzenesulfonyl)oxy]acetate

ChemBase ID: 178783
Molecular Formular: C29H42O7S
Molecular Mass: 534.70458
Monoisotopic Mass: 534.26512468
SMILES and InChIs

SMILES:
[C@]1([C@H]([C@@H](C23[C@H](C([C@@H](C1)OC(=O)COS(=O)(=O)c1ccc(cc1)C)([C@@H](CC3)C)C)C(=O)CC2)C)O)(CC)C
Canonical SMILES:
CC[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(cc2)C)C2(C)[C@H](C)CCC3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI:
InChI=1S/C29H42O7S/c1-7-27(5)16-23(36-24(31)17-35-37(33,34)21-10-8-18(2)9-11-21)28(6)19(3)12-14-29(20(4)26(27)32)15-13-22(30)25(28)29/h8-11,19-20,23,25-26,32H,7,12-17H2,1-6H3/t19-,20+,23-,25+,26+,27-,28?,29?/m1/s1
InChIKey:
LLYWPLUTWPBBOB-QFMSHXMFSA-N

Cite this record

CBID:178783 http://www.chembase.cn/molecule-178783.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-[(4-methylbenzenesulfonyl)oxy]acetate
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-[(4-methylbenzenesulfonyl)oxy]acetate
Synonyms
2-[[(4-Methylphenyl)sulfonyl]oxy]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
2'-Tosyloxy-dihydropleuromutilin
CAS Number
933762-22-2
PubChem SID
164234693
PubChem CID
46783736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T683400 external link Add to cart
PubChem 46783736 external link
Data Source Data ID Price
TRC
T683400 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783736 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.482149  H Acceptors
H Donor LogD (pH = 5.5) 5.46613 
LogD (pH = 7.4) 5.46613  Log P 5.46613 
Molar Refractivity 140.1412 cm3 Polarizability 56.733128 Å3
Polar Surface Area 106.97 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
White Solid 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 - T683400 external link
Intermediate in the preparation of Azamulin

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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