CAS No.: 1146977-93-6 — Atorvastatin Ethyl Ester (Atorvastatin Ethyl Ester)

1. Primary Information

English name:	Atorvastatin Ethyl Ester
CAS No.:	1146977-93-6
Molecular formula:	C₃₅H₃₉FN₂O₅
Molecular weight:	586.7 g/mol
SMILES:	CCOC(=O)CC(CC(CCN1C(=C(C(=C1C(C)C)C(=O)NC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F)O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	≥90%	1488	-20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 82 85 0 1 0 0 0 0 0999 V2000 3.5072 5.0912 1.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 -1.5079 -3.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9957 0.3713 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7741 -0.6827 -1.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0831 -2.9260 1.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5025 -1.2233 1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 -0.2863 -0.3673 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 -1.1717 0.3802 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 -1.0683 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 -0.7805 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 1.0049 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -2.5153 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 -0.9434 -1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 -0.2643 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 1.0473 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -1.3373 -1.7601 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7302 -0.2771 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 2.0667 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 -3.3939 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -2.8969 -2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 2.2455 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2159 -0.6736 -1.1058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2749 -0.7209 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 -1.9888 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 2.8170 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 2.3379 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7372 2.5863 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 3.0672 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 3.8385 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 3.3597 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 3.7488 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 4.2297 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -1.9826 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 4.1100 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2990 -1.6512 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 4.5705 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1074 -1.7222 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7989 -2.0522 1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 -3.0133 2.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4158 -2.1942 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1072 -2.5242 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9159 -2.5951 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -4.0993 2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -0.0643 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 -1.7166 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 -2.8363 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 -0.0084 -2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -1.6828 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -2.3036 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 0.6671 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 -0.0515 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -4.4433 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 -3.0927 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 -3.3475 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -2.2728 -3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -3.9424 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 -2.7864 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 -0.7803 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5647 -2.1935 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0314 -2.8348 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 2.6175 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 1.7618 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 -2.2297 -3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 1.9562 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 2.8158 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 -1.1500 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9286 0.1003 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 4.4226 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 3.5712 2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 4.0140 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 4.8695 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3489 5.4756 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7919 -1.4309 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -2.0021 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3978 -3.2545 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1348 -2.0527 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0464 -2.2501 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4967 -2.8365 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9346 -2.9627 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -3.8799 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 -5.0632 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -4.1931 3.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 16 1 0 0 0 0 2 63 1 0 0 0 0 3 22 1 0 0 0 0 3 67 1 0 0 0 0 4 23 2 0 0 0 0 5 33 1 0 0 0 0 5 39 1 0 0 0 0 6 33 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 23 1 0 0 0 0 8 35 1 0 0 0 0 8 66 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 24 33 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 29 1 0 0 0 0 25 61 1 0 0 0 0 26 30 2 0 0 0 0 26 62 1 0 0 0 0 27 31 1 0 0 0 0 27 64 1 0 0 0 0 28 32 2 0 0 0 0 28 65 1 0 0 0 0 29 34 2 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 70 1 0 0 0 0 32 36 1 0 0 0 0 32 71 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 72 1 0 0 0 0 37 40 1 0 0 0 0 37 73 1 0 0 0 0 38 41 2 0 0 0 0 38 74 1 0 0 0 0 39 43 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 42 2 0 0 0 0 40 77 1 0 0 0 0 41 42 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

4.2 InChI

InChI=1S/C35H39FN2O5/c1-4-43-30(41)22-29(40)21-28(39)19-20-38-33(23(2)3)32(35(42)37-27-13-9-6-10-14-27)31(24-11-7-5-8-12-24)34(38)25-15-17-26(36)18-16-25/h5-18,23,28-29,39-40H,4,19-22H2,1-3H3,(H,37,42)/t28-,29-/m1/s1

4.3 InChIKey

CXXBPVDOSCOVJU-FQLXRVMXSA-N

4.4 Canonical SMILES

CCOC(=O)CC(CC(CCN1C(=C(C(=C1C(C)C)C(=O)NC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F)O)O

4.5 Isomeric SMILES

CCOC(=O)C[C@@H](C[C@@H](CCN1C(=C(C(=C1C(C)C)C(=O)NC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F)O)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)