Doxinyl

CAS: 564-25-0 · C22H24N2O8

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 564-25-0
Molecular Formula: C22H24N2O8
Molecular Mass: 444.44 g/mol

Identifiers

CAS Registry Number

564-25-0

SMILES

C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=N)O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21

InChI Key

JBIWCJUYHHGXTC-AKNGSSGZSA-N

InChI

InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1

Names and Synonyms

Doxinyl Synonym
Vibraveineuse Synonym
Doxycycline Synonym
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)- Synonym
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, [4S-(4α,4aα,5α,5aα,6α,12aα)]- Synonym
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo- Synonym
(4S,4aR,5S,5aR,6R,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide Synonym
4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide Synonym
Oxytetracycline, 6-deoxy- Synonym
α-6-Deoxy-5-hydroxytetracycline Synonym
Vibravenos Synonym
Doxycycline Synonym
6-Deoxyoxytetracycline Synonym
6-Deoxy-5-hydroxytetracycline Synonym
α-Doxycycline Synonym
α-6-Deoxyoxytetracycline Synonym
5-Hydroxy-α-6-deoxytetracycline Synonym
GS 3065 Synonym
Liviatin Synonym
Vibramycin Synonym
Doxytetracycline Synonym
Hydramycin Synonym
Deoxymykoin Synonym
Ronaxan Synonym
Doxycen Synonym
Doxivetin Synonym
Vibramycine Synonym
Monodox Synonym
Unidox Synonym
Tolexine Synonym
Vibranos SF Synonym
Pulmodox Synonym
Dentistar Synonym
Medeomycin Synonym
Doximal Synonym
Dotur Synonym
Doxy RW Synonym
Doxy-Gel Synonym
Polodoksin Synonym
Doxymycin Synonym
(-)-Doxycycline Synonym
Ceedox Synonym
Bidox-DT Synonym
Doxicip Synonym
Emdox Synonym
Idoxy Synonym
Lupidox Synonym
Lenteclin Synonym
Tetradox Synonym
Pdox-LB Synonym
R-Doxy Synonym
Doxirobe Synonym

All Properties

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	444.44 g/mol	CAS Common Chemistry
	444.4400000000001 g/mol	RDKit
Canonical SMILES	O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=CC4C(C)C3C(O)C2C(C1O)N(C)C	CAS Common Chemistry
InChI	InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1	CAS Common Chemistry
InChI Key	InChIKey=JBIWCJUYHHGXTC-AKNGSSGZSA-N	CAS Common Chemistry
Name	Doxycycline	CAS Common Chemistry
Heavy Atom Count	32	RDKit
Hydrogen Bond Acceptors	9	RDKit
Hydrogen Bond Donors	7	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	182.60999999999999 Å²	RDKit
	182.61 Å²	RDKit
	170.53 Å²	chempirical lib
LogP	0.7023699999999999	RDKit
	0.7024	RDKit
Molar Refractivity	110.93600000000002 cm³/mol	RDKit
Ring Count	4	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.4091	RDKit
	0.41	chempirical lib
Exact Mass	444.153265728 g/mol	RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

Convert

Quick conversion

MW = 444.44 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)

Related molecules

Other compounds with formula C22H24N2O8.

(-)-Tetracycline CAS 60-54-8