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62013-04-1 molecular structure
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(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

ChemBase ID: 130455
Molecular Formular: C42H78N2O14
Molecular Mass: 835.07372
Monoisotopic Mass: 834.54530519
SMILES and InChIs

SMILES:
O=C1O[C@@H]([C@](O)(C)[C@H]2O[C@@H](N[C@H]([C@@H]2C)[C@H](C)C[C@](O)(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]([C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@](OC)(C)C2)[C@H]1C)C)COCCOC)CC
Canonical SMILES:
COCCOC[C@@H]1N[C@H]2[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)[C@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H](O1)[C@H]2C)(C)O)CC)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)OC)O
InChI:
InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,39+,40-,41-,42-/m1/s1
InChIKey:
WLOHNSSYAXHWNR-NXPDYKKBSA-N

Cite this record

CBID:130455 http://www.chembase.cn/molecule-130455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one
IUPAC Traditional name
dirithromycin
Brand Name
Dynabac
Synonyms
Dirithromycin
CAS Number
62013-04-1
PubChem SID
162224734
PubChem CID
6917067
ATC CODE
J01FA13
CHEMBL
1200505
Chemspider ID
5292341
DrugBank ID
DB00954
KEGG ID
D03865
Unique Ingredient Identifier
1801D76STL
Wikipedia Title
Dirithromycin
Medline Plus
a604026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.485339  H Acceptors 15 
H Donor LogD (pH = 5.5) -2.8307562 
LogD (pH = 7.4) 0.45715556  Log P 2.9477377 
Molar Refractivity 212.9535 cm3 Polarizability 87.141304 Å3
Polar Surface Area 196.33 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Bioavailability
10% expand Show data source
Pregnancy Category
B expand Show data source
US Licence
Clarithromycin expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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