CAS No.: 564-25-0 — Doxycycline (-)

1. Primary Information

English name:	Doxycycline
CAS No.:	564-25-0
Molecular formula:	C₂₂H₂₄N₂O₈
Molecular weight:	444.4 g/mol
SMILES:	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
Structural class:
Other identifiers:	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-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))- alpha 6 Deoxyoxytetracycline alpha-6-Deoxyoxytetracycline Atridox BMY 28689

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	240	2-8℃	in stock	-
Kehua Intelligence	1mL	1000μg/mL	560	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 56 59 0 1 0 0 0 0 0999 V2000 -0.3344 2.5318 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 0.7878 2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 0.6242 3.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -1.8853 1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -1.1794 2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 -0.8354 -2.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -2.4633 0.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -3.4606 -0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 1.1415 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -3.5006 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 1.3889 0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9637 1.8304 0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2156 1.4863 -0.7954 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4693 0.4333 1.2431 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7220 0.9902 -0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3160 2.0946 -0.5828 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0558 0.7354 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 0.6173 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -1.0339 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 0.8396 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -0.4650 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -0.1922 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 -1.4631 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 -0.2397 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 3.1255 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 0.7846 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 2.5107 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 0.7857 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 -1.3594 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -2.8984 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -0.3305 -1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.4012 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 2.4083 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 2.7652 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 0.5573 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 1.5943 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 2.5245 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 2.7679 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 4.0681 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 3.3491 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 3.3632 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 0.1231 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 1.6188 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 2.7477 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 3.2542 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2473 2.6580 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0102 1.3195 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1396 -0.2913 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 1.0284 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 -1.3803 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -1.0102 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 -0.3632 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -2.2679 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -2.9969 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -4.4885 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 -3.1234 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 41 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 31 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4.2 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/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1

4.3 InChIKey

SGKRLCUYIXIAHR-AKNGSSGZSA-N

4.4 Canonical SMILES

CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

4.5 Isomeric SMILES

C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)