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Year of first isolation: |
2023 |
| Formula: | C27H42O9 |
| Molecular weight: | 510 |
| 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([C@@H](O)C[C@]4([H])[C@](C)([C@H](O)CCC(C)(O)C)O)[C@]4(C)CC[C@@]32O)=O » 
| | IUPAC Name | (2S,3R,9S,10S,13R,15S,17S)-2,3,6,9,15-pentahydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,10,11,12,13,15,16,17-dodecahydro-7H-cyclopenta[a]phenanthren-7-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | INTWDRYUEZFZCT-XVWZTPFFSA-N | | InChI | InChI=1S/C27H42O9/c1-23(2,34)7-6-18(31)26(5,35)17-11-15(29)19-20-22(33)21(32)13-10-14(28)16(30)12-25(13,4)27(20,36)9-8-24(17,19)3/h14-18,28-32,34-36H,6-12H2,1-5H3/t14-,15+,16+,17+,18-,24-,25+,26-,27-/m1/s1 |
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| HRESIMS (positive ion mode) m/z
| 511.28879 [M+H]+, calculated for C27H43O9+ 511.29016;
533.27104 [M+Na]+, calculated for C27H42O8Na+ 533.27210;
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| DMSO-d6 | | 01 | 34.8 | | 02 | 68.6 | | 03 | 69.3 | | 04 | 26.8 | | 05 | 136.9 | | 06 | 142.8 | | 07 | 185.2 | | 08 | 129.9 | | 09 | 73.7 | | 10 | 42.2 | | 11 | 27.0 | | 12 | 31.5 | | 13 | 46.7 | | 14 | 169.5 | | 15 | 68.9 | | 16 | 31.7 | | 17 | 51.5 | | 18 | 18.8 | | 19 | 27.3 | | 20 | 75.2 | | 21 | 20.9 | | 22 | 76.2 | | 23 | 26.1 | | 24 | 41.3 | | 25 | 68.8 | | 26 | 29.2 | | 27 | 29.9 |
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| DMSO-d6 | | 01-Hɑ | 1.64 | | 01-Hβ | 2.17 | | 02-Hɑ | 3.91 | | 03-Hɑ | 3.39 | | 04-Hɑ | 2.80 | | 04-Hβ | 2.30 | | 05-H | - | | 07-H | - | | 09-H | - | | 11-Hɑ | 1.54 | | 11-Hβ | 2.12 | | 12-Hɑ | 1.62 | | 12-Hβ | 1.96 | | 14-Hβ | - | | 15-Hɑ | - | | 15-Hβ | 4.58 | | 16-Hɑ | 1.57 | | 17-Hɑ | 1.93 | | 18-Me | 1.02 | | 19-Me | 1.20 | | 20-H | - | | 21-Me | 1.12 | | 22-H | 3.23 | | 23-H | 1.46, 1.12 | | 24-H | 1.63, 1.26 | | 25-H | - | | 26-Me | 1.04 | | 27-Me | 1.07 | | HO-02 | 4.43 | | HO-03 | 4.77 | | HO-06 | 7.89 | | HO-09 | 4.94 | | HO-15 | 5.39 | | HO-20 | 3.76 | | HO-22 | 4.45 | | HO-25 | 4.19 |
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| M.P. | — °C ; | | [α]D25 | - 42.9° (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 C
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