CAS No.: 25122-46-7 — Clobetasol Propionate (丙酸氯倍他索)

1. Primary Information

English name:	Clobetasol Propionate
CAS No.:	25122-46-7
Molecular formula:	C₂₅H₃₂ClFO₅
Molecular weight:	467.0 g/mol
SMILES:	CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl
Structural class:
Other identifiers:	Clobetasol Clobetasol 17 Propionate Clobetasol 17-Propionate Clobetasol Propionate Clobex

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	192	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	312	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	104	2-8℃	in stock	-
Kehua Intelligence	1g	98%	68	2-8℃	in stock	-
Kehua Intelligence	5g	98%	280	2-8℃	in stock	-
Kehua Intelligence	25g	98%	1040	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 64 67 0 1 0 0 0 0 0999 V2000 -5.1988 1.0114 2.6487 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -1.1253 0.3374 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 -1.0606 0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 2.1227 1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 1.4386 -0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 -1.2315 -0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 -2.1873 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 0.8658 0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2764 0.2343 -1.0691 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1947 0.6781 -1.0651 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8527 0.2582 0.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5167 0.2790 -0.2697 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1238 0.5055 -2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 0.4067 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 0.2175 -1.8295 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0180 0.7351 1.5209 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3961 0.5928 0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9434 0.0596 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 2.4175 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 0.3746 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 -0.0318 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 0.9570 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 1.1477 -2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 2.1057 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 0.0382 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 -0.9237 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 0.9999 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -0.8511 1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -1.6991 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -1.3840 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 -3.0888 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0245 -3.8629 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 -0.8600 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 1.7651 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 1.5390 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -0.1519 -3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 -0.6777 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 0.8805 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 -0.8012 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 0.2015 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 0.4358 -3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 -1.0293 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 2.7835 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 2.8427 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 2.8741 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 1.4455 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 -0.1425 -3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5966 0.8079 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 2.1902 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 1.1401 -3.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 2.5788 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 2.2843 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1224 2.6563 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 0.4128 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 2.2171 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -1.3532 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 1.9047 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 0.1154 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4233 -1.1930 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 -3.6255 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -3.0005 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -3.9725 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9558 -4.8626 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8827 -3.3500 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 55 1 0 0 0 0 5 22 2 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

4.2 InChI

InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1

4.3 InChIKey

CBGUOGMQLZIXBE-XGQKBEPLSA-N

4.4 Canonical SMILES

CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl

4.5 Isomeric SMILES

CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl

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)