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Year of first isolation: |
2017 |
| Formula: | C29H46O5 |
| Molecular weight: | 474 |
| 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 | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@H](C[C@H]([C@H]1OC(=O)C)O)C(=O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)[C@@H](CCC(C)C)O)C)C » 
| | IUPAC Name | [(2S,3R,5S,9R,10R,13R,14R,17R)-3-hydroxy-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-2-yl] acetate | | CAS-RN | | | PubChem CID | 163109581 | InChiKey
[ ChemIDPlus: search ] | IAZDMCZKCXIPPW-LEMQEMIMSA-N | | InChI | InChI=1S/C29H46O5/c1-16(2)7-10-24(31)17(3)20-8-9-21-19-13-25(32)23-14-26(33)27(34-18(4)30)15-29(23,6)22(19)11-12-28(20,21)5/h13,16-17,20-24,26-27,31,33H,7-12,14-15H2,1-6H3/t17-,20+,21-,22-,23+,24+,26+,27-,28+,29+/m0/s1 |
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| CI-MS (NH3) m/z | | | HR-ESI-MS | 475.3432 [MH]+, calculated 475.3423 for C29H47O5 | | EI-MS m/z (relative intensity %) | |
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| CDCl3 | | 01 | 36.3 | | 02 | 71.3 | | 03 | 66.4 | | 04 | 23.6 | | 05 | 47.8 | | 06 | 200.6 | | 07 | 123.3 | | 08 | 162.6 | | 09 | 50.7 | | 10 | 37.9 | | 11 | 21.5 | | 12 | 38.7 | | 13 | 44.8 | | 14 | 55.1 | | 15 | 22.6 | | 16 | 26.9 | | 17 | 53.2 | | 18 | 12.3 | | 19 | 14.8 | | 20 | 42.4 | | 21 | 12.6 | | 22 | 73.8 | | 23 | 27.8 | | 24 | 36.8 | | 25 | 28.1 | | 26 | 22.4 | | 27 | 22.9 | | CH3-{C}O- | 170.0 | | {CH}3-CO- | 21.2 |
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| CDCl3 | | 01-Ha | | | 01-He | 1.88 (m) | | 02-Ha | 4.88 (m) | | 03-He | 4.01 (m) | | 04-Ha | 1.87 (m) | | 04-He | 2.03 (m) | | 05-H | 2.74 (dd, 3.5, 12.4) | | 07-H | 5.73 (m) | | 09-H | 2.25 'ddd, 2.5, 6.7, 11.7) | | 11-Ha | 1.61 (m) | | 11-He | 1.79 (m) | | 12-Ha | 1.41 (m) | | 12-He | 2.12 (dd, 1.9, 13.0) | | 14-H | 2.05 (m) | | 15-Ha | 1.53 (m) | | 15-Hb | 1.65 (m) | | 16-Ha | 1.44 (m) | | 16-Hb | 1.82 (m) | | 17-H | 1.34 (m) | | 18-Me | 0.60 (s) | | 19-Me | 0.96 (s) | | 20-H | 1.69 (m) | | 21-Me | 0.94 (d, 6.4) | | 22-H | 3.61 (m) | | 23-Ha | 1.25 (m) | | 23-Hb | 1.36 (m) | | 24-Ha | 1.16 (m) | | 24-Hb | 1.42 (m) | | 25-H | 1.55 (m) | | 26-Me | 0.89 (d, 6.8) | | 27-Me | 0.90 (d, 6.8) | | CH3-CO- | 2.02 (s) |
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| M.P. | °C ; | | [α]D20 | + 24.0 ° (c 0.30 ; CHCl3) | | IR (KBr) ν max (cm-1) | 3397, 2948, 1715, 1660, 1325, 1240, 1030 | | UV (MeOH) λ max (log ε) | 231 (3.27) ; |
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Permanent link to this datasheet: 3-DEACETOXY-ALFREDENSTEROL
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