CAS No.: 119302-24-8 — (2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane ((2b,3a,5a,16b,17b)-17-乙酰氧基-3-羟基-2-(4-吗啉基)-16-(1-吡咯烷基)雄甾烷)

1. Primary Information

English name:	(2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane
CAS No.:	119302-24-8
Molecular formula:	C₂₉H₄₈N₂O₄
Molecular weight:	488.7 g/mol
SMILES:	CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)N6CCCC6
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	≥90%	824	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 83 88 0 1 0 0 0 0 0999 V2000 4.4649 -1.6553 0.4178 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6849 2.0904 2.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2229 -2.0678 -1.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 -3.1756 1.7595 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 0.8091 -0.5534 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 -0.4429 -0.2414 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 1.1394 -0.1392 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6196 0.2287 0.6034 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8081 0.8482 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2335 -0.6210 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1025 0.5083 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3675 2.0302 0.3578 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2080 -1.2667 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 -1.5114 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -0.5694 0.8278 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0063 1.6320 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 2.6251 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 0.8223 0.4214 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3921 2.9080 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 -0.2828 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8299 2.4296 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 0.1190 0.9364 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2840 -1.0862 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 0.0843 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 1.6405 0.9873 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4748 0.0833 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7842 2.1528 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5635 0.5214 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 1.8829 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6628 -0.0358 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 -1.9089 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 -2.9033 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3313 -0.6441 -1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8536 -2.4724 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -3.9118 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 0.9040 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 0.5123 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 1.0529 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 2.2464 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 -1.6698 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -1.8548 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -1.3346 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.5736 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 -0.5834 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 2.6621 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 1.6759 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 2.9569 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 3.2303 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 1.3069 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 2.7548 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 3.9670 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 -0.0824 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9506 -1.3587 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 3.5012 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 2.2882 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 -0.3034 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 -0.9073 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -2.1610 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 -0.5798 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 0.3950 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 -1.0038 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 0.5113 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 1.9720 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 -1.0038 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 0.3767 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9574 2.7470 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 2.7087 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5393 0.5803 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6507 -0.1814 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9812 1.8402 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 2.6646 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8141 3.0542 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8075 1.0342 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1962 -0.3497 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6039 -2.3307 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 -2.2624 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8930 -0.2630 -2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3971 -0.3933 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8313 -3.5667 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 -2.1520 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -4.2961 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 -3.4635 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7384 -4.7312 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 32 1 0 0 0 0 2 25 1 0 0 0 0 2 72 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 32 2 0 0 0 0 5 18 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 33 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 34 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 35 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 35 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

4.2 InChI

InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1

4.3 InChIKey

YBZSVMDKHBRYNB-RIQJFVKASA-N

4.4 Canonical SMILES

CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)N6CCCC6

4.5 Isomeric SMILES

CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)N6CCCC6

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)