CAS No.: 126643-37-6 — 9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-10-methoxy-2,9-dimethyl-1-oxo-, methyl ester, (9S,10R,12R)- (蛋白激酶仰制剂KT5823)

1. Primary Information

English name:	9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-10-methoxy-2,9-dimethyl-1-oxo-, methyl ester, (9S,10R,12R)-
CAS No.:	126643-37-6
Molecular formula:	C₂₉H₂₅N₃O₅
Molecular weight:	495.5 g/mol
SMILES:	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC
Structural class:
Other identifiers:	9-methoxy-9-methoxycarbonyl-8-methyl-2,3,9,10-tetrahydro-8,11-epxoy-1H,8H,11H-2,7b-11a-triazadibenzo(a,g)cycloocta(cde)-trinden-1-one KT 5823 KT-5823 KT5823

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	0.1mg	97%(HPLC)	2264	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 62 69 0 1 0 0 0 0 0999 V2000 1.8590 -0.9409 1.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 0.7748 -1.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4412 -1.9381 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 0.0676 -0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2611 -0.8582 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 1.0425 0.3995 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -1.7715 0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 1.4738 -0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 0.2907 0.7597 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0780 -0.1875 -0.4664 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5399 -1.8343 0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2720 -1.3780 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 0.6561 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.6889 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 1.6447 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 -0.8627 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 0.9809 1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 2.4321 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -2.8281 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 1.4637 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 2.8103 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 0.1448 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 -2.3332 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 -0.6411 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 2.4001 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 0.1370 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 3.4253 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -4.2091 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 4.1875 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 -3.2926 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 0.2338 -2.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 4.7699 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 5.1505 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -5.1106 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -4.6601 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 1.9483 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 -2.4996 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 -2.8411 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 -2.1957 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -1.0882 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 0.2607 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 1.7672 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 1.4152 2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 3.0282 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 2.9958 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 3.1693 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 -4.5837 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 4.5068 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 -2.9862 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 1.0620 -3.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2276 -0.5033 -3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 -0.1821 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 5.5236 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 6.1992 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 -6.1760 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6883 -5.3731 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5455 2.5682 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0094 1.1051 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4064 2.5433 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 -2.4957 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5423 -3.5340 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1414 -1.9441 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 24 1 0 0 0 0 3 37 1 0 0 0 0 4 24 2 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 27 2 0 0 0 0 19 23 1 0 0 0 0 19 28 2 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 29 2 0 0 0 0 22 26 1 0 0 0 0 23 30 2 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 27 32 1 0 0 0 0 27 46 1 0 0 0 0 28 34 1 0 0 0 0 28 47 1 0 0 0 0 29 33 1 0 0 0 0 29 48 1 0 0 0 0 30 35 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl (15S,16R,18R)-16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

4.2 InChI

InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3/t20-,28+,29+/m1/s1

4.3 InChIKey

QTYMDECKVKSGSM-YMUMJAELSA-N

4.4 Canonical SMILES

CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC

4.5 Isomeric SMILES

C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)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)