Aitheantas

Doxycycline Impurity 22

Gan liostú · C29H29ClN2O11S

01Aitheantas

Lazychem ID	LC-38238
CAS RN	Gan liostú
PubChem CID	71463698
Molecular formula	C29H29ClN2O11S
Molecular weight	649.1 g/mol
IUPAC name	(4S,4aR,5R,5aS,11aS,12aR)-11a-chloro-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methylidene-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-methylbenzenesulfonic acid
InChIKey	WVMNPQIOMHRCHN-HBUXHYNTSA-N

02Struchtúr agus steiréicheimic

Two-dimensional chemical structure of Doxycycline Impurity 22 — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 6 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres	6
Ring count	5
Secondary amines	0
Tertiary amines	1

SMILES	CC1=CC=C(C=C1)S(=O)(=O)O.CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=O)[C@@]3(C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)Cl)O
InChI	Gan liostú

03Stereochemistry

The published structure contains 6 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres6Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully assignedExact published identity

Tetrahedral upper bound≤ 64Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.