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23313-80-6 | 4-Epitetracycline Hydrochloride
CAS No: 23313-80-6 Catalog No: AG003LAX MDL No:
Product Description
Catalog Number:
AG003LAX
Chemical Name:
4-Epitetracycline Hydrochloride
CAS Number:
23313-80-6
Molecular Formula:
C22H25ClN2O8
Molecular Weight:
480.8955
IUPAC Name:
(4R,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
InChI:
InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15+,21+,22-;/m0./s1
InChI Key:
YCIHPQHVWDULOY-DXDJYCPMSA-N
SMILES:
CN([C@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.Cl
UNII:
I7C3EDL2YG
Properties
Complexity:
971
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
480.13g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
480.898g/mol
Monoisotopic Mass:
480.13g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
182A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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