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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H21ClN2O7
Molecular Weight 460.864
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-EPIANHYDROCHLORTETRACYCLINE

SMILES

[H][C@@]12CC3=C(C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]2N(C)C)C(O)=C4C(O)=CC=C(Cl)C4=C3C

InChI

InChIKey=NICZYMKKWKYGHT-VIBFLENHSA-N
InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/t9-,16+,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H21ClN2O7
Molecular Weight 460.864
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
35ALT456Y9
Record Status Validated (UNII)
Record Version