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Year of first isolation: |
2021 |
| Formula: | C21H30O4 |
| Molecular weight: | 346 |
| Occurence in plants: |
Cyanotis arachnoidea [Commelinaceae] »  ![Wikipedia: Cyanotis arachnoidea [Commelinaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | CC(=O)[C@@H]1CC[C@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[H])O[H])C)C » 
| | IUPAC Name | (2S,3R,5R,10R,13S,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | OGEJBBPFFLOZKJ-ANYXFMRHSA-N | | InChI | InChI=1S/C21H30O4/c1-11(22)13-4-5-14-12-8-17(23)16-9-18(24)19(25)10-21(16,3)15(12)6-7-20(13,14)2/h8,13-16,18-19,24-25H,4-7,9-10H2,1-3H3/t13-,14+,15-,16-,18+,19-,20+,21+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 347.22157 [M+H]+, calculated for C21H31O4 347.22169 |
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| DMSO-d6 | | 01 | 36.5 | | 02 | 66.8 | | 03 | 66.7 | | 04 | 32.0 | | 05 | 50.1 | | 06 | 202.1 | | 07 | 124.0 | | 08 | 164.2 | | 09 | 34.2 | | 10 | 37.6 | | 11 | 20.6 | | 12 | 26.9 | | 13 | 45.2 | | 14 | 55.9 | | 15 | 29.9 | | 16 | 23.9 | | 17 | 63.1 | | 18 | 24.2 | | 19 | 24.2 | | 20 | 208.8 | | 21 | 31.6 |
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| DMSO-d6 | | 01-Hɑ | 1.60 | | 01-Hβ | 1.24 (t, 12.5) | | 02-Hɑ | 3.74 | | 03-Hɑ | 3.74 | | 04-Hɑ | 1.44 | | 04-Hβ | 1.48 | | 05-Hɑ | 2.16 (dd,12.5, 4.3) | | 05-Hβ | 2.16 (dd,12.5, 4.3) | | 07-H | 5.68 (d, 2.4) | | 09-H | 2.75 (ddd, 12.0, 5.0, 2.0) | | 11-Hɑ | 1.70 | | 11-Hβ | 1.34 | | 12-Hɑ | 1.55 | | 12-Hβ | 1.15 | | 14-Hɑ | 2.47 (t, 9.5) | | 14-Hβ | 2.47 (t, 9.5) | | 15-Hɑ | 1.84 | | 15-Hβ | 1.69 | | 16-Hɑ | 2.10 | | 16-Hβ | 1.71 | | 17-Hɑ | 2.85 (t, 9.5) | | 17-Hβ | 2.85 (t, 9.5) | | 18-Me | 1.14 (s) | | 19-Me | 0.80 (s) | | 21-Me | 2.11 (s) |
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| M.P. | — °C ; | | [α]D25 | +29.3° (c 0.096 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 245 nm (-) ; |
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Permanent link to this datasheet: 14β,17α-14-DEOXYPOSTSTERONE
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