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Year of first isolation: |
2017 |
| Formula: | C31H48O6 |
| Molecular weight: | 516 |
| Occurence in plants: |
Laurencia alfredensis [Rhodomelaceae] »  ![Wikipedia: Laurencia alfredensis [Rhodomelaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C)CCC(C(C)C1CCC2C1(CCC3C2=CC(=O)C4C3(CC(C(C4)OC(=O)C)OC(=O)C)C)C)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(C[C@@H]([C@@H](C4)OC(=O)C)OC(=O)C)C)C)[C@@H](CCC(C)C)O » 
| | IUPAC Name | [(2S,3R,5S,9R,10R,13R,14R,17R)-2-acetyloxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate | | CAS-RN | | | PubChem CID | 163115661 | InChiKey
[ ChemIDPlus: search ] | YDJFQXQEYWCOLA-RCNOFZQISA-N | | InChI | InChI=1S/C31H48O6/c1-17(2)8-11-26(34)18(3)22-9-10-23-21-14-27(35)25-15-28(36-19(4)32)29(37-20(5)33)16-31(25,7)24(21)12-13-30(22,23)6/h14,17-18,22-26,28-29,34H,8-13,15-16H2,1-7H3/t18-,22+,23-,24-,25+,26+,28+,29-,30+,31+/m0/s1 |
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| CI-MS (NH3) m/z | | | HR-ESI-MS | 517.3527 [MH]+, calculated 517.3529 for C31H49O6 | | EI-MS m/z (relative intensity %) | |
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| CDCl3 | | 01 | 36.7 | | 02 | 68.5 | | 03 | 68.5 | | 04 | 21.2 | | 05 | 48.7 | | 06 | 199.6 | | 07 | 123.3 | | 08 | 162.5 | | 09 | 50.6 | | 10 | 37.7 | | 11 | 21.5 | | 12 | 38.7 | | 13 | 44.8 | | 14 | 55.1 | | 15 | 22.6 | | 16 | 26.9 | | 17 | 53.3 | | 18 | 12.3 | | 19 | 14.9 | | 20 | 42.4 | | 21 | 12.6 | | 22 | 73.7 | | 23 | 27.8 | | 24 | 36.0 | | 25 | 28.1 | | 26 | 22.4 | | 27 | 22.9 | | CH3-{C}O- | 169.3 169.5 | | {CH}3-CO- | 21.1 21.2 |
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| CDCl3 | | 01-Ha | 1.72 (m) | | 01-He | 2.00 (m) | | 02-Ha | 4.93 (m) | | 03-He | 5.04 (m) | | 04-Ha | 1.93 (ddd, 2.6, 12.6, 15.4) | | 04-He | 2.10 (m) | | 05-H | 2.58 (dd, 3.5, 12.5) | | 07-H | 5.75 (m) | | 09-H | 2.35 'ddd, 2.5, 6.9, 9.9) | | 11-Ha | 1.62 (m) | | 11-He | 1.40 (m) | | 12-Ha | 1.40 (m) | | 12-He | 2.14 (m) | | 14-H | 2.05 (m) | | 15-Ha | 1.53 (m) | | 15-Hb | 1.64 (m) | | 16-Ha | 1.44 (m) | | 16-Hb | 1.80 (m) | | 17-H | 1.33 (m) | | 18-Me | 0.61 (s) | | 19-Me | 0.96 (s) | | 20-H | 1.68 (m) | | 21-Me | 0.94 (d, 6.8) | | 22-H | 3.62 (dd, 1.6, 10.1) | | 23-Ha | 1.24 (m) | | 23-Hb | 1.36 (m) | | 24-Ha | 1.17 (m) | | 24-Hb | 1.39 (m) | | 25-H | 1.55 (m) | | 26-Me | 0.89 (d, 6.8) | | 27-Me | 0.90 (d, 6.8) | | CH3-CO- | 2.03 (s), 2.04 (s) |
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| M.P. | °C ; | | [α]D20 | 22.0 ° (c 0.13 ; CHCl3) | | IR (KBr) ν max (cm-1) | 3425, 2925, 1737, 1643, 1350, 1234, 1035 | | UV (MeOH) λ max (log ε) | 239 (3.43) ; |
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Permanent link to this datasheet: ALFREDENSTEROL
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