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1675-02-1 molecular structure
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(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

ChemBase ID: 168175
Molecular Formular: C36H65NO13
Molecular Mass: 719.9002
Monoisotopic Mass: 719.44559115
SMILES and InChIs

SMILES:
[C@@]1([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@@](C[C@H](C(=O)[C@@H]([C@H]1O)C)C)(O)C)OC1C(C(CC(O1)C)N(C)C)O)C)OC1OC(C(C(C1)(O)C)O)C)C)CC)(O)C
Canonical SMILES:
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2OC(C)C(C(C2)(C)O)O)[C@H](C)[C@@H](OC2OC(C)CC(C2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O
InChI:
InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/t17-,18?,19+,20+,21-,22?,23?,24-,25?,27?,28+,29-,30?,31-,33?,34?,35-,36-/m1/s1
InChIKey:
MWFRKHPRXPSWNT-VACSZJCDSA-N

Cite this record

CBID:168175 http://www.chembase.cn/molecule-168175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
IUPAC Traditional name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
Synonyms
3''-O-Demethyl Erythromycin
Erythromycin C
CAS Number
1675-02-1
PubChem SID
162262307
PubChem CID
71316418

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E649980 external link Add to cart
PubChem 71316418 external link
Data Source Data ID Price
TRC
E649980 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316418 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.423108  H Acceptors 13 
H Donor LogD (pH = 5.5) -0.8352264 
LogD (pH = 7.4) 0.93013793  Log P 1.9532623 
Molar Refractivity 181.2859 cm3 Polarizability 73.861595 Å3
Polar Surface Area 204.91 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E649980 external link
Erythromycin (E649950) impurity. A related substance in Erythromycin drug.

REFERENCES

REFERENCES

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  • • Wilhelm, J.M., et al.: Antimicrobial. Agents Chem., 236, 50 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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