CAS No.: 1721-57-9 — Methyl oleanolate acetate (3β-Acetyloxyolean-12-en-28-oic acid methyl ester)

1. Primary Information

English name:	Methyl oleanolate acetate
CAS No.:	1721-57-9
Molecular formula:	C₃₃H₅₂O₄
Molecular weight:	512.8 g/mol
SMILES:	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC)C)C)C
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	576	RT	in stock	-
Kehua Intelligence	1g	98%	1920	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 89 93 0 1 0 0 0 0 0999 V2000 6.6789 0.2138 0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -2.9067 -0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 -1.6237 -1.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1672 2.1783 -1.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -0.3428 0.7837 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9026 0.3139 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3826 -0.2608 -0.4308 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3850 0.5561 0.9135 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0217 -0.1874 1.0059 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7523 -0.4078 2.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -0.9732 2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 0.7163 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -0.4482 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 0.7149 -0.5669 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1822 0.5060 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 0.6737 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 -0.0175 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 -0.6019 0.0304 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4177 -1.7987 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 -0.9266 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 0.4980 0.0713 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2984 0.7194 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 -1.6846 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 0.4263 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 1.9994 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 1.9800 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6601 -0.6044 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7671 1.9557 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -0.0782 2.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 -1.9197 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2754 0.6655 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7503 -1.7485 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3143 3.1704 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2716 2.0605 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4091 1.0123 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 -4.0750 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5798 0.2453 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 1.3380 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9196 0.8678 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 -1.0055 2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 0.5916 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 -0.8969 3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -2.0414 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 0.7256 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 -0.3557 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 1.3681 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 1.7212 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 0.5699 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 0.8166 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 -0.5341 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -1.8755 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 -2.4747 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 -2.2317 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 -1.9613 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 -0.8871 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 1.5288 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 0.8111 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 -1.8787 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -1.8597 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 -2.4721 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.5337 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 1.1732 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 1.9948 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 2.5336 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 2.6365 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 2.1127 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 2.8638 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0432 -1.4602 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0459 -0.7428 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1914 -0.0954 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 0.9273 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -0.7811 3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 -2.2374 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 -2.0828 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 -2.5981 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3679 0.6030 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0547 0.7009 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9627 4.1108 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4100 3.1849 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9926 3.1529 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9174 2.9846 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 1.2282 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3671 2.0719 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 -4.2621 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 -3.9595 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 -4.9266 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2268 -0.6189 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2236 -0.0722 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1598 0.8885 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 35 1 0 0 0 0 2 32 1 0 0 0 0 2 36 1 0 0 0 0 3 32 2 0 0 0 0 4 35 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 22 2 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 24 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 18 32 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 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 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 31 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 37 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChI

InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,30-,31+,32+,33-/m0/s1

4.3 InChIKey

VTZCFEUQVQTSSV-LVNUYWAMSA-N

4.4 Canonical SMILES

CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC)C)C)C

4.5 Isomeric SMILES

CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)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)