CAS No.: 29400-42-8 — Helvolic acid (烟曲霉酸)

1. Primary Information

English name:	Helvolic acid
CAS No.:	29400-42-8
Molecular formula:	C₃₃H₄₄O₈
Molecular weight:	568.7 g/mol
SMILES:	CC1C2C(C(=O)C3(C(C2(C=CC1=O)C)CCC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)C)OC(=O)C
Structural class:
Other identifiers:	helvolic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	HPLC≥95%	520	Buy now	2-8℃	in stock	-
Kehua Intelligence	5mg	HPLC≥95%	1800	Buy now	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 3.5394 -0.7610 -1.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 -2.9691 0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 -2.5612 0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8462 2.7375 1.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5566 -0.9422 1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1687 -1.7274 -0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -3.0378 -1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 -4.6932 1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 -0.3338 0.7464 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1078 -0.8874 0.4069 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5463 1.0376 -0.0082 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1701 0.1798 0.7966 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0051 1.6562 -0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4142 2.0501 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 0.5412 0.2566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6255 -2.0889 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 1.4869 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -1.3439 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 -0.8139 -0.3552 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4584 -0.5969 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 -2.0161 1.1702 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5591 -0.1749 2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -1.2906 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 1.0785 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1831 2.3666 -1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 2.7335 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 -0.1452 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7228 2.3105 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 3.0366 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5931 0.0442 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 1.2557 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8443 -1.0254 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -1.9522 -2.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -4.2817 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 1.5490 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -1.7439 -3.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 -5.1683 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 2.9169 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7805 4.0532 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1952 4.1863 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8533 5.3346 -1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 0.7924 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 0.4315 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 2.3523 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 2.9611 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 0.3330 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 -1.9775 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -3.0270 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 1.3575 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 2.2678 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 -1.5416 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 -2.2065 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 0.3625 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 0.3776 2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -1.1499 2.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 -2.1638 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -1.5630 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 -0.4958 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6219 1.3944 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 2.9281 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 3.0946 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 1.6551 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 3.3338 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7151 3.8385 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5508 -0.7894 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5919 0.4855 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 -0.3543 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 1.9796 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 1.4087 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9672 1.4315 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5224 0.8271 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 -1.0585 -4.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -2.7011 -4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -1.3488 -4.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 -4.9574 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0553 -5.0106 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -6.2144 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3519 -1.5159 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0656 2.9609 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6108 4.9727 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2551 4.4530 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0448 3.2703 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5489 5.2023 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1968 6.0902 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8780 5.7207 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 33 1 0 0 0 0 2 21 1 0 0 0 0 2 34 1 0 0 0 0 3 18 2 0 0 0 0 4 28 2 0 0 0 0 5 32 1 0 0 0 0 5 78 1 0 0 0 0 6 32 2 0 0 0 0 7 33 2 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 27 2 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 28 1 0 0 0 0 24 30 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 29 2 0 0 0 0 26 63 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 35 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 39 2 0 0 0 0 38 79 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

4.2 InChI

InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1

4.3 InChIKey

MDFZYGLOIJNNRM-OAJDADRGSA-N

4.4 Canonical SMILES

CC1C2C(C(=O)C3(C(C2(C=CC1=O)C)CCC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)C)OC(=O)C

4.5 Isomeric SMILES

C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C)OC(=O)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)