CAS No.: 75747-14-7 — Tanespimycin (17-AAG)

1. Primary Information

English name:	Tanespimycin
CAS No.:	75747-14-7
Molecular formula:	C₃₁H₄₃N₃O₈
Molecular weight:	585.7 g/mol
SMILES:	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC
Structural class:
Other identifiers:	17-(allylamino)-17-demethoxy-geldanamycin 17-(allylamino)-17-demethoxygeldanamycin 17-AAG 17-allyl-aminogeldanamycin 17-allylamino-17-demethoxygeldanamycin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	98%	230	-20℃	in stock	-
Kehua Intelligence	25mg	98%	499	-20℃	in stock	-
Kehua Intelligence	100mg	98%	1600	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 85 86 0 1 0 0 0 0 0999 V2000 -1.1329 3.5906 -1.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 1.2588 -1.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 0.9832 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -1.2528 -1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 -0.9137 2.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3094 -1.7042 -0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -4.5859 -1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6806 1.7566 1.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 0.7139 0.2561 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -3.0042 0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 2.7860 -0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 3.0556 -0.2857 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9311 1.9808 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 2.4468 1.2056 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0247 2.5425 -1.1017 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4038 2.4677 -0.3938 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9024 1.3121 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 3.6603 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 1.6002 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 0.0328 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 3.8655 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 0.5212 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -0.0625 0.1985 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1967 -0.1677 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 -1.0188 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 4.5965 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 -1.0060 -0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0766 -0.1741 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 -2.1863 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3082 -1.4352 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 -2.3666 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 -2.3432 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5818 1.2262 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -2.8513 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -4.1068 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 1.8299 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.0842 -2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -4.7709 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -4.1683 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 2.1620 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -6.1752 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9233 1.9886 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 3.8696 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 1.1677 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 1.5569 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9528 2.7447 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 3.1617 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 2.0513 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 1.1093 2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8553 1.6705 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 3.4576 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 4.5400 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 3.9252 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 1.9330 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 3.8341 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 4.4904 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 4.3756 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 1.3529 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -0.6279 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 4.1820 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 5.1664 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 5.3057 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -0.5119 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 -0.1509 2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.2183 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 0.2945 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3407 1.3828 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 -3.2101 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -2.9282 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -2.7393 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8358 0.4342 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 1.7818 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -2.2728 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -2.0287 -3.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -1.7440 -3.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -3.1328 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -4.7342 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5922 3.0449 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -6.8179 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -6.1955 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 -6.6112 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 3.5034 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3597 2.8063 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1212 1.1319 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7201 2.7102 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

4.2 InChI

InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1

4.3 InChIKey

AYUNIORJHRXIBJ-TXHRRWQRSA-N

4.4 Canonical SMILES

CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC

4.5 Isomeric SMILES

C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC

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)