CAS No.: 39791-20-3 — Nilestriol (尼尔雌醇)

1. Primary Information

English name:	Nilestriol
CAS No.:	39791-20-3
Molecular formula:	C₂₅H₃₂O₃
Molecular weight:	380.5 g/mol
SMILES:	CC12CCC3C(C1CC(C2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5
Structural class:
Other identifiers:	17 alpha-ethinylestriol 3-cyclopentyl ether 17 alpha-ethynylestriol 3-cyclopentyl ether EE3CPE Lilly 49825 LY 49825

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	480	RT,避光	in stock	-
Kehua Intelligence	100mg	98%	1600	RT,避光	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 60 64 0 1 0 0 0 0 0999 V2000 5.7728 1.2126 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 -1.6209 -0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 -0.1766 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 0.5999 0.6740 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9225 -0.6308 -0.1007 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4119 -0.8172 0.0592 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9865 0.4465 0.4132 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6865 0.4407 -0.5078 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8579 -1.7688 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 1.8544 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2004 -1.0787 0.6436 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2292 1.7435 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -2.0590 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 0.5470 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 0.2765 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 -2.2692 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -1.0102 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3771 0.8481 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 1.3902 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -1.1468 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0747 1.2399 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 -0.0281 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6940 1.1747 -2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7019 0.4354 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5195 -0.6179 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7649 1.3782 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7578 -0.8164 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8972 0.4530 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 -0.4773 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -0.9358 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 0.5061 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 -2.2733 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9528 -2.5199 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 2.0164 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 2.7497 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 -1.2698 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 1.8284 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 2.6191 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 -2.9554 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 -1.9428 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 1.4291 2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 0.5302 2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 -0.3329 2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -2.6730 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 -3.0205 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 0.9161 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 -2.5751 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 2.3991 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 -2.1381 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 2.1253 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 1.4642 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 0.9503 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8257 -0.2414 2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 -1.5591 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4092 1.9902 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 2.0428 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6474 -0.9979 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6296 -1.6849 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7962 0.2055 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8749 0.9266 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 46 1 0 0 0 0 2 11 1 0 0 0 0 2 47 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 18 23 3 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol

4.2 InChI

InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1

4.3 InChIKey

CHZJRGNDJLJLAW-RIQJQHKOSA-N

4.4 Canonical SMILES

CC12CCC3C(C1CC(C2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5

4.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@]2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)