N-nitroso-desmethyl-doxycycline

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H21N3O9
Molecular Weight	459.4061
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of N-nitroso-desmethyl-doxycycline

Structure Search

SMILES

C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)N=O)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)C4=C1C=CC=C4O

InChI

InChIKey=AUGKUZMJWIGRSL-BTGWETQASA-N

InChI=1S/C21H21N3O9/c1-6-7-4-3-5-8(25)10(7)15(26)11-9(6)16(27)13-14(24(2)23-33)17(28)12(20(22)31)19(30)21(13,32)18(11)29/h3-6,9,13-14,16,25,27-29,32H,1-2H3,(H2,22,31)/t6-,9+,13+,14-,16-,21-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C21H21N3O9
Molecular Weight	459.4061
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:54:59 GMT 2025` Edited by `admin` on `Wed Apr 02 17:54:59 GMT 2025`
Record UNII	XRA4W2B4JY
Record Status	`Validated (UNII)`
Record Version