CAS No.: 202350-68-3 — Pnu-159682 (PNU-159682)

1. Primary Information

English name:	Pnu-159682
CAS No.:	202350-68-3
Molecular formula:	C₃₂H₃₅NO₁₃
Molecular weight:	641.6 g/mol
SMILES:	CC1C2C(CC(O1)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CCOC(C7O2)OC
Structural class:
Other identifiers:	3'-deamino-3'',4'-anhydro-(2''(S)-methoxy-3''(R)-oxy-4''-morpholinyl)doxorubicin 3'-deamino-3'',4'-anhydro-(2''-methoxy-3''-oxy-4''-morpholinyl)doxorubicin PNU 159682 PNU-159682

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	95%	2240	-20℃	in stock	-
Kehua Intelligence	5mg	95%	4880	-20℃	in stock	-
Kehua Intelligence	10mg	95%	7760	-20℃	in stock	-
Kehua Intelligence	25mg	95%	13680	-20℃	in stock	-
Kehua Intelligence	50mg	95%	23440	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 81 87 0 1 0 0 0 0 0999 V2000 -6.3033 -0.1063 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 1.8405 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 1.0993 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2715 -3.7595 0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1113 -2.3527 -0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 3.6667 1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -1.1298 -0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 2.6858 0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 5.6751 -1.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 7.6406 0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -2.8641 -0.6597 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 0.8308 0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 -4.7446 -0.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4758 -1.5588 -0.2771 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.2095 -0.7668 0.9210 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1252 0.4327 0.6623 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9249 -1.4089 -0.4536 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7625 -0.3373 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 1.5576 -0.2022 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3022 0.7120 0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0330 -2.9477 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7756 -2.4423 0.3040 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9296 -3.8620 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 1.5042 -0.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6271 1.3890 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 2.9985 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 3.8712 0.0643 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2148 1.1411 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 3.5815 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 2.1103 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 -0.2082 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 5.3240 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 1.7166 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 -0.5917 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 0.3712 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9664 -3.2791 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 6.3172 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 -2.0165 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 -0.0156 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7091 -2.4043 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 -1.4387 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -3.7500 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9961 -1.8184 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4082 -4.1242 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3632 -3.1606 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 -5.3779 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5588 -1.3024 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 0.8626 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1660 -1.4403 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -1.1955 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 0.0932 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0895 2.4684 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 0.2646 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 -3.0297 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 -3.3042 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7983 -2.2145 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6133 -4.9023 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 -3.6346 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 0.9805 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 1.3569 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 0.4842 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1395 2.2305 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 3.2448 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 3.2228 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 4.0716 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 3.9961 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 4.0004 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9401 -3.1410 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9886 -3.0978 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7011 -4.3087 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 6.1648 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 6.2164 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -0.8233 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 3.5368 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 7.7598 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7595 -1.0862 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7066 -5.1664 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3953 -3.4545 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 -4.6470 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 -5.9602 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 -6.0590 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 22 1 0 0 0 0 5 36 1 0 0 0 0 6 27 1 0 0 0 0 6 67 1 0 0 0 0 7 31 1 0 0 0 0 7 73 1 0 0 0 0 8 33 1 0 0 0 0 8 74 1 0 0 0 0 9 32 2 0 0 0 0 10 37 1 0 0 0 0 10 75 1 0 0 0 0 11 38 2 0 0 0 0 12 39 2 0 0 0 0 13 42 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 25 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 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 24 26 1 0 0 0 0 24 28 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 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 2 0 0 0 0 43 45 2 0 0 0 0 43 76 1 0 0 0 0 44 45 1 0 0 0 0 44 77 1 0 0 0 0 45 78 1 0 0 0 0 46 79 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione

4.2 InChI

InChI=1S/C32H35NO13/c1-13-29-16(33-7-8-43-31(42-3)30(33)46-29)9-20(44-13)45-18-11-32(40,19(35)12-34)10-15-22(18)28(39)24-23(26(15)37)25(36)14-5-4-6-17(41-2)21(14)27(24)38/h4-6,13,16,18,20,29-31,34,37,39-40H,7-12H2,1-3H3/t13-,16-,18-,20-,29+,30+,31-,32-/m0/s1

4.3 InChIKey

SLURUCSFDHKXFR-WWMWMSKMSA-N

4.4 Canonical SMILES

CC1C2C(CC(O1)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CCOC(C7O2)OC

4.5 Isomeric SMILES

C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CCO[C@@H]([C@H]7O2)OC

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)