CAS No.: 74174-44-0 — 28-Homobrassinolide (28-高芸苔素内酯)

1. Primary Information

English name:	28-Homobrassinolide
CAS No.:	74174-44-0
Molecular formula:	C₂₉H₅₀O₆
Molecular weight:	494.7 g/mol
SMILES:	CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
Structural class:
Other identifiers:	28-homobrassinolide homobrassinolide homobrassinolide, (2alpha,3alpha,5alpha,22R,23R)-isomer homobrassinolide, (2alpha,3alpha,5alpha,22R,23R,24R)-isomer homobrassinolide, (2alpha,3alpha,5alpha,22R,23S)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	HPLC≥90%	416	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 85 88 0 1 0 0 0 0 0999 V2000 3.7103 -2.7454 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3612 3.4026 -0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 0.4549 2.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 1.2168 1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 -2.5876 -1.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5715 0.2906 1.7378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -0.0373 0.0526 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4808 -1.0321 0.7674 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8845 -1.1234 0.1352 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5508 0.3002 0.1520 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7473 -0.2581 0.8746 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9986 0.4087 -0.5196 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1590 1.3534 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -2.3006 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 1.4061 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 -1.7903 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 0.3295 0.3005 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9915 -0.6513 0.0765 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6837 -0.3519 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -2.1468 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 1.8507 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 0.2436 -2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4922 -0.3325 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0161 2.0750 -0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2502 -0.0014 1.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8874 1.0773 0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7558 -2.0630 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 1.8407 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5949 0.6088 0.7409 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0899 0.0986 -0.6489 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2970 0.9118 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2474 -1.4466 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6028 0.6399 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0800 2.4227 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5793 -2.0638 -2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 -0.6881 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 -1.4643 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 0.5367 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 0.1691 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 2.1385 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 1.6346 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -2.9070 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 -2.9302 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 2.3977 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 1.3608 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 -2.0564 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 -2.2640 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2276 -0.1195 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 -0.6716 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 0.4204 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 -1.3060 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -0.4112 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1861 -1.7399 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -2.9892 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 2.5976 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3519 2.1012 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 1.0838 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -0.6691 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 0.1975 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7464 -0.4770 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0976 -1.0523 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 1.9949 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 -1.0833 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9463 1.2551 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 2.0569 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8134 2.3461 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 2.3286 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5362 1.6986 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2767 0.3229 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 4.0134 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9537 1.4268 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 2.1394 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4525 0.5555 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2448 0.6323 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0007 -1.7656 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3073 -1.9109 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5948 1.0755 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8133 -0.4294 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4465 1.0899 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0559 2.9123 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8899 2.8817 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 2.6374 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5770 -1.7695 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8517 -1.7583 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5611 -3.1562 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 70 1 0 0 0 0 3 25 1 0 0 0 0 3 71 1 0 0 0 0 4 26 1 0 0 0 0 4 72 1 0 0 0 0 5 27 2 0 0 0 0 6 29 1 0 0 0 0 6 74 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 25 1 0 0 0 0 17 28 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 27 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 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 26 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 25 29 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 73 1 0 0 0 0 32 35 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one

4.2 InChI

InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1

4.3 InChIKey

HJIKODJJEORHMZ-NNPZUXBVSA-N

4.4 Canonical SMILES

CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O

4.5 Isomeric SMILES

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