CAS No.: 6277-14-1 — Acetoxolone (3-乙酰基甘草次酸)

1. Primary Information

English name:	Acetoxolone
CAS No.:	6277-14-1
Molecular formula:	C₃₂H₄₈O₅
Molecular weight:	512.7 g/mol
SMILES:	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
Structural class:
Other identifiers:	acetoxolone acetylglycyrrhetate acetylglycyrrhetinic acid acetylglycyrrhetinic acid, (3beta,18alpha,20beta)-isomer acetylglycyrrhetinic acid, aluminum salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	640	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 85 89 0 1 0 0 0 0 0999 V2000 6.6623 0.4414 0.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 1.8609 -1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3512 2.4136 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 2.9187 -0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8612 2.6030 1.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -1.2489 -0.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4436 0.0027 -0.6057 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8959 0.1068 -0.2383 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3469 -0.9111 0.6260 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1178 -0.9543 0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9523 -2.1713 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 -2.3251 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 -1.0189 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 0.1420 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 0.1344 -0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1726 -1.2490 -0.7181 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2652 -2.1706 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 1.4058 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 -2.4256 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 1.0459 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 -2.0171 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 0.4315 0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6469 -0.4535 -2.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 1.3896 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -0.3326 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 1.0145 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 0.6531 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 -1.5287 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 0.8453 0.8732 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4297 -0.2894 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -1.7527 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 -1.7937 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 -1.2317 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4181 0.9329 2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 2.1670 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2581 1.6642 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4984 1.7009 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 0.6232 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -0.4967 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -3.1710 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 -1.7835 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -2.9759 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.8550 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 0.8559 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 -2.0806 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -3.0695 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 1.8414 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 2.1009 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -2.6618 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -3.3402 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -2.2385 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 -2.9990 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 -1.4761 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 0.8074 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5098 0.0217 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -1.5298 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -0.1970 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 1.1503 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 2.4194 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -0.0379 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -1.0725 2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 0.5624 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 1.7291 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 -0.0725 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 1.5818 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3757 -1.9099 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -2.3230 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6637 0.0462 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3930 -0.5792 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 -1.9344 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -2.7308 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1614 -1.1846 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -1.4073 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -2.8639 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 -1.7072 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 -1.0405 -2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7851 -2.1922 -2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1020 -0.4540 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5033 1.0787 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2386 0.0159 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0040 1.7718 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5301 3.2696 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2396 1.5357 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2039 0.9420 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9699 2.6836 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 36 1 0 0 0 0 2 20 2 0 0 0 0 3 35 1 0 0 0 0 3 82 1 0 0 0 0 4 35 2 0 0 0 0 5 36 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 22 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 26 2 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 26 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 36 37 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

4.2 InChI

InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1

4.3 InChIKey

FTQDJVZNPJRVPG-XWEVEMRCSA-N

4.4 Canonical SMILES

CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

4.5 Isomeric SMILES

CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C

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)