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Year of first isolation: |
1985 |
| Formula: | C30H44O9 |
| Molecular weight: | 548 |
| Occurence in plants: |
Ajuga reptans [Lamiaceae (alt. Labiatae)] »  ![Wikipedia: Ajuga reptans [Lamiaceae (alt. Labiatae)]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC1C(COC1=O)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)OC(=O)C)C)C)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1OC(=O)C)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)C[C@@H]1COC(=O)[C@H]1C)O)O)C)C » 
| | IUPAC Name | [(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate | | CAS-RN | | | PubChem CID | 152756032 | InChiKey
[ ChemIDPlus: search ] | PLHIGOWWMYIGGC-IVOOEDNDSA-N | | InChI | InChI=1S/C30H44O9/c1-15-17(14-38-26(15)35)10-25(34)29(5,36)24-7-9-30(37)19-11-21(32)20-12-22(33)23(39-16(2)31)13-27(20,3)18(19)6-8-28(24,30)4/h11,15,17-18,20,22-25,33-34,36-37H,6-10,12-14H2,1-5H3/t15-,17+,18-,20-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 530 (M-18)+ (2.4), | | HR-MS | |
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| C5D5N | | 01 | | | 02 | | | 03 | | | 04 | | | 05 | | | 06 | | | 07 | | | 08 | | | 09 | | | 10 | | | 11 | | | 12 | | | 13 | | | 14 | | | 15 | | | 16 | | | 17 | | | 18 | | | 19 | | | 20 | | | 21 | | | 22 | | | 23 | | | 24 | | | 25 | | | 26 | | | 27 | | | 28 | |
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| CD3OD | | 01-Ha | | | 01-He | | | 02-Ha | | | 03-He | | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 14-H | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | | | 19-Me | | | 20-H | | | 21-Me | | | 22-H | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 25-H | | | 26-Me | | | 27-Me | |
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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: 29-NORCYASTERONE 2-ACETATE
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