CAS No.: 2393-61-5 — 3alpha-Hydroxy-6-oxo-5beta-cholan-24-oic Acid (-)

1. Primary Information

English name:	3alpha-Hydroxy-6-oxo-5beta-cholan-24-oic Acid
CAS No.:	2393-61-5
Molecular formula:	C₂₄H₃₈O₄
Molecular weight:	390.6 g/mol
SMILES:	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	Purity≥98%	1792	-20℃	in stock	-
Kehua Intelligence	50mg	Purity≥98%	1680	-20℃	in stock	-
Kehua Intelligence	250mg	Purity≥98%	6630	-20℃	in stock	-
Kehua Intelligence	500mg	Purity≥98%	12611	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 66 69 0 1 0 0 0 0 0999 V2000 4.0741 -3.0278 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6577 1.6999 2.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4890 0.9447 -0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4856 -1.0673 -0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 0.0625 -0.1581 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1455 -0.8805 0.5355 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1848 -0.9955 -0.2169 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8312 0.4246 -0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2190 0.3805 -1.0640 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3516 -0.1045 0.8056 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5346 1.4672 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 1.4762 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 -2.1444 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 -0.6293 -0.3507 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3765 -1.6227 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 -1.9877 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 1.7695 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -0.3634 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 0.4270 0.3221 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4925 -1.9785 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 -0.1387 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -0.0560 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.2522 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 1.2412 0.9229 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7866 0.1450 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 1.9201 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1590 0.7099 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7070 0.0759 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 -0.4638 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -1.3788 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 0.7436 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 0.4015 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 1.8396 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 2.2015 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 1.3270 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 2.4818 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 -2.7213 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -2.8019 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0434 -0.7979 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 -2.1568 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 -1.8093 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -3.0030 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 -1.7612 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 2.5283 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 1.7111 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 -0.4510 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 -1.3314 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 0.3647 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 -0.0917 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -0.1203 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4122 -0.8528 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -0.1118 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 -1.0429 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.6573 -3.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 3.2140 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 2.4548 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2568 1.1788 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 -0.9347 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4885 0.5794 2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 2.4749 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 2.0815 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 2.3956 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8687 0.4736 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1504 1.7985 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8371 1.7531 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8448 0.5413 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 66 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 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 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

4.2 InChI

InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1

4.3 InChIKey

JWZBXKZZDYMDCJ-IJPFKRJSSA-N

4.4 Canonical SMILES

CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C

4.5 Isomeric SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(CC[C@H](C4)O)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)