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Year of first isolation: |
2023 |
| Formula: | C27H38O7 |
| Molecular weight: | 474 |
| 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 ] | C[C@@]12C(C[C@@H](O)[C@@H](O)C1)=C(O)C(C3=C(CC[C@]4([H])[C@](C)(C(CCC(C)(O)C)=O)O)[C@]4(C)CC=C32)=O » 
| | IUPAC Name | (2S,3R,10R,13R,17S)-17-((R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,6-trihydroxy-10,13-dimethyl-1,2,3,4,10,12,13,15,16,17-decahydro-7H-cyclopenta[a]phenanthren-7-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | QNPLHBQSPYAHLZ-RBRSYRCZSA-N | | InChI | InChI=1S/C27H38O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h8,17-19,28-29,31,33-34H,6-7,9-13H2,1-5H3/t17-,18+,19+,25+,26-,27-/m1/s1
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| HRESIMS (positive ion mode) m/z
| 475.26394 [M+H]+, calculated for C27H39O7+ 475.26903;
497.25116 [M+Na]+, calculated for C27H38O7Na+ 497.25097;
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| DMSO-d6 | | 01 | 41.5 | | 02 | 68.1 | | 03 | 72.0 | | 04 | 26.8 | | 05 | 132.8 | | 06 | 142.6 | | 07 | 179.4 | | 08 | 122.7 | | 09 | 163.9 | | 10 | 40.8 | | 11 | 125.7 | | 12 | 35.8 | | 13 | 45.9 | | 14 | 141.0 | | 15 | 23.7 | | 16 | 31.7 | | 17 | 56.1 | | 18 | 17.3 | | 19 | 27.1 | | 20 | 79.8 | | 21 | 24.6 | | 22 | 217.3 | | 23 | 32.1 | | 24 | 37.0 | | 25 | 68.1 | | 26 | 29.3 | | 27 | 29.34 |
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| DMSO-d6 | | 01-Hɑ | 1.25 | | 01-Hβ | 2.17 | | 02-Hɑ | 3.83 | | 03-Hɑ | 3.33 | | 04-Hɑ | 2.91 | | 04-Hβ | 2.37 | | 05-H | - | | 07-H | - | | 09-H | - | | 11-Hɑ | - | | 11-Hβ | 6.72 | | 12-Hɑ | 1.44 | | 12-Hβ | 2.16 | | 14-Hβ | - | | 15-Hɑ | ~ 2.55 | | 15-Hβ1 | ~ 2.55 | | 16-Hɑ | 1.91 | | 16-Hβ | 2.62 | | 17-Hɑ | 2.06 | | 18-Me | 0.92 | | 19-Me | 1.40 | | 20-H | - | | 21-Me | 1.31 | | 22-H | - | | 23-H | 2.71, 2.71 | | 24-H | ~ 1.51, ~ 1.51 | | 25-H | - | | 26-Me | 1.07 | | 27-Me | 1.07 | | HO-02 | 4.62 | | HO-03 | 4.92 | | HO-06 | 8.07 | | HO-20 | 5.02 | | HO-25 | 4.19 |
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| M.P. | — °C ; | | [α]D25 | +54.4° (c 0.1; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 245 nm (-) ; |
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Permanent link to this datasheet: OXYCALONYSTERONE B
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