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Year of first isolation: |
2026 |
| Formula: | C33H54O13 |
| Molecular weight: | 658 |
| Occurence in plants: |
Paris yunnanensis » 
Paris mairei »
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| Occurence in animals: |
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Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@]4([H])[C@](C)([C@H](O)C[C@@H](O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)C(C)(O)C)O)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2R,3R,5R)-2,3,6-trihydroxy-6-methyl-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)heptan-2-yl)-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 ] | JUDRKJOCBWKXCP-ZFAWTSMQSA-N | | InChI | InChI=1S/C33H54O13/c1-29(2,42)24(46-28-27(41)26(40)25(39)21(14-34)45-28)12-23(38)32(5,43)22-7-9-33(44)16-10-18(35)17-11-19(36)20(37)13-30(17,3)15(16)6-8-31(22,33)4/h10,15,17,19-28,34,36-44H,6-9,11-14H2,1-5H3/t15?,17-,19+,20-,21+,22-,23+,24+,25+,26-,27+,28-,30+,31+,32+,33+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | HR-ESI-MS | 681.3458 (M+Na)+, calculated for C33H54O13Na+ 681.3457 | | CI-MS (NH3) m/z | |
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| C5D5N | | 01 | 37.9 | | 02 | 68.0 | | 03 | 67.9 | | 04 | 32.3 | | 05 | 51.3 | | 06 | 203.4 | | 07 | 121.5 | | 08 | 166.1 | | 09 | 34.2 | | 10 | 38.6 | | 11 | 21.3 | | 12 | 31.8 | | 13 | 48.0 | | 14 | 84.1 | | 15 | 31.6 | | 16 | 21.0 | | 17 | 50.1 | | 18 | 17.9 | | 19 | 24.3 | | 20 | 76.7 | | 21 | 21.7 | | 22 | 71.4 | | 23 | 34.2 | | 24 | 87.9 | | 25 | 72.0 | | 26 | 24.8 | | 27 | 26.5 | | [24-O-Glc] 01' | 105.9 | | [24-O-Glc] 02' | 75.3 | | [24-O-Glc] 03' | 78.6 | | [24-O-Glc] 04' | 72.2 | | [24-O-Glc] 05' | 78.6 | | [24-O-Glc] 06' | 62.4 |
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| C5D5N | | 01-Ha | 1.91 (m) | | 01-He | 2.12 (m) | | 02-Ha | 4.21 (m) | | 03-He | 4.16 (o) | | 04-Ha | 1.82 (o) | | 04-He | 2.08 (o) | | 05-H | 2.98 (m) | | 07-H | 6.22 (brs) | | 09-H | 3.59 (brs) | | 11-Ha | 1.73 (m) | | 11-He | 1.82 (m) | | 12-Ha | 2.08 (o) | | 12-He | 1.82 (o) | | 15-Ha | 2.62 (m) | | 15-Hb | 1.82 (o) | | 16-Ha | 2.56 (m) | | 16-Hb | 1.86 (m) | | 17-H | 3.02 (m) | | 18-Me | 1.21 (s) | | 19-Me | 1.05 (s) | | 21-Me | 1.63 (s) | | 22-H | 4.71 (dd, 11.2, 2.3) | | 23-Ha | 2.12 (o) | | 23-Hb | 2.01 (m) | | 24-H | 4.48 (o) | | 26-Me | 1.31 (s) | | 27-Me | 1.32 (s) | | [24-O-Glc] 01' | 5.14 (d, 7.2) | | [24-O-Glc] 02' | 4.05 (o) | | [24-O-Glc] 03' | 3.85 (o) | | [24-O-Glc] 04' | 4.16 (o) | | [24-O-Glc] 05' | 4.05 (o) | | [24-O-Glc] 06' | 4.48 (o), 4.27 (dd, 11.7, 5.7) |
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| M.P. | — °C ; | | [α]D25 | + 21.82 ° (c 0.11 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 197 (4.7) ; 243 (5.0); 309 (3.5) |
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Permanent link to this datasheet: 24-EPI-ABUTASTERONE 24-O-β-D-GLUCOPYRANOSIDE
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