CAS No.: 1261393-19-4 — Candesartan Cilexetil-d11 (CANDESARTAN CILEXETIL-D11)

1. Primary Information

English name:	Candesartan Cilexetil-d11
CAS No.:	1261393-19-4
Molecular formula:	C₃₃H₃₄N₆O₆
Molecular weight:	621.7 g/mol
SMILES:	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	2.5mg	-	2880	-20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 79 84 0 1 0 0 0 0 0999 V2000 0.2483 -4.1558 0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -3.0084 -0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -5.3087 -0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 -1.6246 -1.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 2.8838 1.9841 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 -2.2274 0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 1.1387 0.8581 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5013 3.1978 0.7593 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 4.0533 -2.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 3.8901 0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 4.9656 -1.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 4.9061 -0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -5.3849 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 -5.7698 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 -5.2219 2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 -4.8064 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 -4.2612 2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 -4.6650 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -4.2630 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 1.0399 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 0.0678 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 -2.9175 -1.6069 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3037 2.3382 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 -0.0407 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 2.4463 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 0.3206 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 2.5919 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 -1.4217 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 0.2300 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 0.7425 1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 0.1322 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 -3.1039 -3.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 0.7875 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 1.5222 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 0.9760 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 0.3658 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 1.0300 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 4.2884 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 2.2835 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5686 -0.0297 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4143 2.4772 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 4.5511 3.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8964 0.1640 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 3.4025 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 1.4173 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -6.1827 0.8749 H 1 0 0 0 0 0 0 0 0 0 0 0 1.5736 -5.7821 -1.1567 H 1 0 0 0 0 0 0 0 0 0 0 0 2.3067 -6.7837 0.1000 H 1 0 0 0 0 0 0 0 0 0 0 0 1.6897 -6.2003 2.6591 H 1 0 0 0 0 0 0 0 0 0 0 0 0.5876 -4.8431 2.9272 H 1 0 0 0 0 0 0 0 0 0 0 0 3.9434 -5.1640 -0.7195 H 1 0 0 0 0 0 0 0 0 0 0 0 2.8390 -3.8215 -0.4396 H 1 0 0 0 0 0 0 0 0 0 0 0 2.2324 -3.2428 2.1039 H 1 0 0 0 0 0 0 0 0 0 0 0 2.9681 -4.2389 3.3554 H 1 0 0 0 0 0 0 0 0 0 0 0 4.1111 -5.6172 1.6828 H 1 0 0 0 0 0 0 0 0 0 0 0 4.4739 -3.9190 1.3835 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -0.8958 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 -0.0224 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -3.6967 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 3.5923 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1062 -0.5751 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 0.8891 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -0.1866 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.3461 -3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -4.0834 -3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 -2.9829 -3.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0272 1.7014 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 1.3036 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 0.2161 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 4.5625 2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 4.8769 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 -1.0147 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7658 3.4470 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 5.6093 3.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 4.2557 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 3.9569 4.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6010 -0.6611 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3533 1.5681 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 5.6601 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 19 2 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 25 1 0 0 0 0 5 38 1 0 0 0 0 6 28 2 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 44 2 0 0 0 0 10 12 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 79 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 26 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 32 1 0 0 0 0 22 59 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 34 1 0 0 0 0 27 60 1 0 0 0 0 29 34 2 0 0 0 0 29 61 1 0 0 0 0 30 35 1 0 0 0 0 30 62 1 0 0 0 0 31 36 2 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 38 42 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 39 44 1 0 0 0 0 40 43 1 0 0 0 0 40 72 1 0 0 0 0 41 45 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 43 45 2 0 0 0 0 43 77 1 0 0 0 0 45 78 1 0 0 0 0 M ISO 8 46 2 47 2 48 2 49 2 50 2 51 2 52 2 53 2 M ISO 3 54 2 55 2 56 2

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)oxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

4.2 InChI

InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)/i4D2,5D2,6D2,10D2,11D2,24D

4.3 InChIKey

GHOSNRCGJFBJIB-XLHVCENVSA-N

4.4 Canonical SMILES

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6

4.5 Isomeric SMILES

[2H]C1(C(C(C(C(C1([2H])[2H])([2H])[2H])([2H])OC(=O)OC(C)OC(=O)C2=C3C(=CC=C2)N=C(N3CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6)OCC)([2H])[2H])([2H])[2H])[2H]

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)