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CAS 13127-18-9
PharmaCompass
CAS 13127-18-9
Also known as: 13127-18-9, Roxithromycin impurity c, 9-erythromycin a oxime, 9-erythromycin 9-oxime, Ac1o6xjy, Schembl13615734
Molecular Formula
C37H68N2O13
Molecular Weight
748.952  g/mol
InChI Key
KYTWXIARANQMCA-ZTILBQITSA-N

1 2D Structure

CAS 13127-18-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
2.1.2 InChI
InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27+/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
2.1.3 InChI Key
KYTWXIARANQMCA-ZTILBQITSA-N
2.1.4 Canonical SMILES
CCC1C(C(C(C(=NO)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
2.1.5 Isomeric SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/O)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 13127-18-9

2. Roxithromycin Impurity C

3. 9-erythromycin A Oxime

4. 9-erythromycin 9-oxime

5. Ac1o6xjy

6. Schembl13615734

7. Zinc94303288

8. Erythromycin A Oxime (roxithromycin Impurity C)

9. A806231

10. C-23482

11. I06-0937

12. J-005969

13. (3r,4s,5s,6r,7r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

14. (3r,4s,5s,6r,7r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-10-hydroxyimino-4-[(2r,4r,5s,6s)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-1-oxacyc

15. (3r,4s,5s,6r,7r,9r,10e,11s,12r,13s,14r)-6-[[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,7,9,11,13-hexamethyl-oxacyclotetr

2.3 Create Date
2006-05-04
3 Chemical and Physical Properties
Molecular Weight 748.952 g/mol
Molecular Formula C37H68N2O13
XLogP33
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Exact Mass748.472 g/mol
Monoisotopic Mass748.472 g/mol
Topological Polar Surface Area209 A^2
Heavy Atom Count52
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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Tylosin
Mehta Pharmaceutical Industries engaged in Manufacturing and marketing of APls & Advance Drug Intermediat...
Mehta Pharmaceutical Industries engaged in Manufacturing and marketing of APls & Advance Drug Intermediates... Locally since 1970 and Globally since 1982. Primary Vendor to top Indian and Multinationals for a select range of their proprietary products - Proof of our commitment to Excellence in Product Quality and adherence to stringent delivery schedule.A technology driven company - setting up high benchmarks for Quality through adopting latest Technologies and Innovation. Export to about 12 countries across Asia, Africa and South America. we have achieved an annual sales of INR 700 million and have a work force of 65 peopIe.
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