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Year of first isolation: |
2014 |
| Formula: | C33H54O11 |
| Molecular weight: | 626 |
| Occurence in plants: |
Lepidogrammitis drymoglossoides [Polypodiaceae] »  ![Wikipedia: Lepidogrammitis drymoglossoides [Polypodiaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O[C@H]1C(C([C@@H](C(O1)CO)O)O)O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)C)O)O)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 122386164 | InChiKey
[ ChemIDPlus: search ] | MUCWXHWKVGNJLW-UFZISXJTSA-N | | InChI | InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-21(36)22(14-30(19,3)17(18)8-10-31(24,33)4)43-29-28(40)27(39)26(38)23(15-34)44-29/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21+,22-,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | HR-ESI-MS | m/z 627.3746 [M+H]+, calculated 627.3744 | | CI-MS (NH3) m/z | |
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| CD3OD | | 01 | 36.1 | | 02 | 76.4 | | 03 | 66.0 | | 04 | 32.1 | | 05 | 51.8 | | 06 | 206.3 | | 07 | 122.1 | | 08 | 169.0 | | 09 | 35.0 | | 10 | 39.5 | | 11 | 21.3 | | 12 | 32.4 | | 13 | 48.6 | | 14 | 85.3 | | 15 | 31.7 | | 16 | 21.5 | | 17 | 50.4 | | 18 | 18.1 | | 19 | 24.2 | | 20 | 77.9 | | 21 | 21.0 | | 22 | 77.9 | | 23 | 30.4 | | 24 | 37.6 | | 25 | 29.2 | | 26 | 23.4 | | 27 | 24.8 | | [glc] C-1' | 102.7 | | [glc] C-2' | 75.1 | | [glc] C-3' | 77.8 | | [glc] C-4' | 71.6 | | [glc] C-5' | 77.9 | | [glc] C-6' | 62.7 |
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| CD3OD | | 01-Ha | 1.51 (m) | | 01-Hb | | | 02-Ha | 4.02 (br, d, 8.4) | | 03-He | 4.14 (m) | | 04-Ha | 1.74 (m) | | 04-He | 1.88 (m) | | 05-H | 2.36 (m) | | 07-H | 5.81 (s) | | 09-Ha | 3.15 (m) | | 11-Ha | 1.94 (m) | | 11-He | | | 12-Ha | 2.09 (m) | | 12-He | 1.86 (m) | | 15-Ha | 1.60 (m) | | 15-Hb | 1.96 (m) | | 16-Ha | 1.48 (m) | | 16-Hb | | | 17-H | 2.36 (m) | | 18-Me | 0.87 (s) | | 19-Me | 0.95 (s) | | 21-Me | 1.17 (s) | | 22-H | 3.35 (m) | | 23-Ha | 1.23 (m) | | 23-Hb | | | 24-Ha | 1.21 (m) | | 24-Hb | | | 25-H | 1.52 (m) | | 26-Me | 0.91 (d, 4.0) | | 27-Me | 0.90 (d, 4.0) | | [glc] H-1' | 4.44 (d, 7.6) | | [glc] H-2' | 3.20 (m) | | [glc] H-3' | 3.35 (m) | | [glc] H-4' | 3.35 (m) | | [glc] H-5' | 3.37 (m) | | [glc] H-6 | 3.87 (dd, 2.0, 11.6) | | [glc] H-6' | 3.36 (ff, 5.2, 11.6) |
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| M.P. | | | [α]D24 | + 3.5 ° (c 1.18, CH3OH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: PONASTEROSIDE B
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