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Year of first isolation: |
1996 |
| Formula: | C31H46O9 |
| Molecular weight: | 562 |
| Occurence in plants: |
Ajuga [Lamiaceae (alt. Labiatae)] »  ![Wikipedia: Ajuga [Lamiaceae (alt. Labiatae)]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)OC(=O)C | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H]1[C@@H](C(=O)O[C@@H]1C)C)OC(=O)C)O)O)C)C » 
| | IUPAC Name | [(2R,3R)-1-[(2R,3S,4S)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2S,3S,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-yl] acetate | | CAS-RN | | | PubChem CID | 101355229 | InChiKey
[ ChemIDPlus: search ] | GFPSWBAAJFSDOH-BZGXYPJFSA-N | | InChI | InChI=1S/C31H46O9/c1-15-18(16(2)39-27(15)36)11-26(40-17(3)32)30(6,37)25-8-10-31(38)20-12-22(33)21-13-23(34)24(35)14-28(21,4)19(20)7-9-29(25,31)5/h12,15-16,18-19,21,23-26,34-35,37-38H,7-11,13-14H2,1-6H3/t15-,16+,18-,19-,21-,23-,24-,25-,26+,28+,29+,30+,31+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | HR-MS | |
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| C5D5N | | 01 | 43.1 | | 02 | 75.2 | | 03 | 71.8 | | 04 | 33.1 | | 05 | 57.1 | | 06 | 201.7 | | 07 | 121.7 | | 08 | 165.6 | | 09 | 35.2 | | 10 | 39.0 | | 11 | 21.0 | | 12 | 31.8* | | 13 | 48.2 | | 14 | 84.0 | | 15 | 31.9* | | 16 | 21.5 | | 17 | 50.2 | | 18 | 17.9 | | 19 | 23.9 | | 20 | 76.1 | | 21 | 21.2 | | 22 | 76.9 | | 23 | 33.7 | | 24 | 48.1 | | 25 | 42.7 | | 26 | 178.7 | | 27 | 15.6 | | 28 | 79.3 | | 29 | 19.0 | | Acetate | 21.7, 170.9 |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.22 | | 03-Ha | 3.85 | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.24 | | 09-H | 3.70 | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.82 | | 18-Me | 1.17 | | 19-Me | 1.03 | | 21-Me | 1.56 | | 22-H | 5.47 | | 23-Ha | | | 23-Hb | | | 24-H | | | 25-H | 2.29 | | 27-Me | 1.44 | | 28-H | 3.98 | | 29-Me | 1.32 | | CH3CCO- | 2.05 |
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| M.P. | | | [α]D20 | | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: 3-EPI-CYASTERONE 22-ACETATE
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