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80214-83-1 molecular structure
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(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

ChemBase ID: 312865
Molecular Formular: C41H76N2O15
Molecular Mass: 837.04654
Monoisotopic Mass: 836.52456974
SMILES and InChIs

SMILES:
[C@@]1([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@](C[C@H](/C(=N/OCOCCOC)/[C@@H]([C@H]1O)C)C)(C)O)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)C)O[C@@H]1O[C@H]([C@@H]([C@](C1)(C)OC)O)C)C)CC)(O)C
Canonical SMILES:
COCCOCO/N=C\1/[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C
InChI:
InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
InChIKey:
RXZBMPWDPOLZGW-HEWSMUCTSA-N

Cite this record

CBID:312865 http://www.chembase.cn/molecule-312865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one
IUPAC Traditional name
roxithromycin
Synonyms
Roxl-150
Roxo
Surlid
Rulide
Biaxsig
Roxar
Roximycin
Roxomycin
Tirabicin
Coroxin
Roxithromycin (Roxl-150)
CAS Number
80214-83-1

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S2506 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.454023  H Acceptors 16 
H Donor LogD (pH = 5.5) -0.23886713 
LogD (pH = 7.4) 1.3162447  Log P 2.9999793 
Molar Refractivity 211.2376 cm3 Polarizability 85.90249 Å3
Polar Surface Area 216.89 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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