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Year of first isolation: |
2021 |
| Formula: | C27H42O6 |
| Molecular weight: | 462 |
| 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 | CC12CC=C3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1CCC2C(C)(C(CCC(C)(C)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | CC(C)(CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[H])O[H])C)C)O[H])O[H])O[H] » 
| | IUPAC Name | (2S,3R,5R,10S,13S,14R,17S)-2,3-dihydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,10,12,13,14,15,16,17-dodecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 44230555 | InChiKey
[ ChemIDPlus: search ] | YUPSEIZCDCTBSM-UMJPLXRBSA-N | | InChI | InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h8,12,16,18,20-23,29-33H,6-7,9-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,25-,26+,27+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 463.30548 [M+H]+, calculated for C27H43O6 463.30542 |
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| DMSO-d6 | | 01 | 36.6 | | 02 | 67.0 | | 03 | 66.3 | | 04 | 34.8 | | 05 | 49.7 | | 06 | 202.2 | | 07 | 118.7 | | 08 | 155.1 | | 09 | 136.1 | | 10 | 38.6 | | 11 | 131.6 | | 12 | 42.4 | | 13 | 43.6 | | 14 | 51.5 | | 15 | 22.2 | | 16 | 21.5 | | 17 | 54.4 | | 18 | 12.9 | | 19 | 31.2 | | 20 | 76.2 | | 21 | 20.6 | | 22 | 75.4 | | 23 | 26.1 | | 24 | 41.4 | | 25 | 68.8 | | 26 | 29.1 | | 27 | 29.8 |
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| DMSO-d6 | | 01-Hɑ | 1.91 | | 01-Hβ | 1.53 | | 02-Hɑ | 3.41 | | 03-Hɑ | 3.64 | | 04-Hɑ | 1.24 | | 04-Hβ | 1.58 | | 05-Hβ | 2.25 (dd, 12.5, 4.0) | | 07-H | 5.42 (s) | | 09-H | - | | 11-Hɑ | - | | 11-Hβ | 6.20 | | 12-Hɑ | 2.37 | | 12-Hβ | 2.56 | | 14-Hɑ | 2.46 (ddd, 11.0, 7.5, 2.0) | | 15-Hɑ | 1.80 | | 15-Hβ | 1.42 | | 16-Hɑ | 1.59 | | 16-Hβ | 1.91 | | 17-Hɑ | 1.79 (t, 9.5) | | 18-Me | 0.72 (s) | | 19-Me | 0.99 (s) | | 20-H | - | | 21-Me | 1.09 (s) | | 22-H | 3.11 | | 23-H | 1.49, 1.11 | | 24-H | 1.65, 1.25 | | 25-H | - | | 26-Me | 1.05 (s) | | 27-Me | 1.07 (s) |
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| M.P. | — °C ; | | [α]D25 | +123.4° (c 0.013 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 245 nm (-) ; |
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Permanent link to this datasheet: 14-DEOXY-25-HYDROXY-DACRYHAINANSTERONE
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