CAS No.: 1852-43-3 — Androsterone glucuronide (ANDROSTERONE GLUCURONIDE CRYSTALLINE)

1. Primary Information

English name:	Androsterone glucuronide
CAS No.:	1852-43-3
Molecular formula:	C₂₅H₃₈O₈
Molecular weight:	466.6 g/mol
SMILES:	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O
Structural class:
Other identifiers:	(3alpha,5alpha)-17-oxoandrostan-3-yl beta-D-glucopyranosiduronic acid androsterone glucosiduronate androsterone glucuronide androsterone glucuronide, (3beta,5alpha)-isomer androsterone glucuronide, (beta-D)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	≥98%	4960	-20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 71 75 0 1 0 0 0 0 0999 V2000 1.9911 0.2187 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3956 -2.1590 -0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 0.6836 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -2.5174 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 -3.2647 -0.9743 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2415 -1.4366 -0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7304 1.2102 -0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9419 2.3351 -1.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -0.0769 0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4879 0.6545 1.0936 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6670 0.9263 -0.2998 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7987 0.1222 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7584 1.4457 -0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6305 -0.6400 0.1061 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4918 -1.0222 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 1.7619 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 2.4554 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7246 -1.6836 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 -0.3789 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 0.8297 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 2.1120 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 1.5826 2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7205 -1.1611 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 0.2449 2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 1.0925 1.0493 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8954 -0.2647 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3307 0.2268 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 -0.2277 0.3162 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4899 -1.6155 -0.3015 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9294 -2.1097 -0.1564 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6053 0.3023 0.0344 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9324 -1.0439 -0.5996 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4069 1.3975 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -0.7370 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 1.6249 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 -0.6142 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 0.7167 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 -0.4766 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 -1.8228 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 2.5225 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 1.1192 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 2.9629 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 3.2379 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 -2.4138 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 -2.2584 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -1.1423 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -0.9078 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4332 1.1809 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 1.6938 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 2.5890 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 2.9060 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 2.1746 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 2.2950 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 1.0044 3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 0.8649 3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -0.5677 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 1.6567 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 -0.8445 -2.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9045 0.1509 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6285 0.7944 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0329 0.9426 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9195 -0.4054 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -0.2978 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.6031 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1233 -2.4251 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 0.3220 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 -0.9784 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 -3.3990 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 -3.5462 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8765 -0.8211 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2747 1.9185 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 23 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 68 1 0 0 0 0 5 30 1 0 0 0 0 5 69 1 0 0 0 0 6 32 1 0 0 0 0 6 70 1 0 0 0 0 7 33 1 0 0 0 0 7 71 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

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

4.2 InChI

InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1

4.3 InChIKey

VFUIRAVTUVCQTF-BSOWLZGZSA-N

4.4 Canonical SMILES

CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O

4.5 Isomeric SMILES

C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

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)