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Year of first isolation: |
1975 |
| Formula: | C37H54O5 |
| Molecular weight: | 578 |
| Occurence in plants: |
Solanum xanthocarpum [Solanaceae] »  ![Wikipedia: Solanum xanthocarpum [Solanaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES |
CCC(CC(C(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4C)OC(=O)C5=CC=CC=C5)C)C)O)O)C(C)C | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@H]([C@@H]([C@H](C1)OC(=O)c1ccccc1)C)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@H](C)[C@@H](C[C@H](C(C)C)CC)O)O)C)C » 
| | IUPAC Name | [(3S,4S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-14-hydroxy-4,10,13-trimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate | | CAS-RN | | | PubChem CID | 162981885 | InChiKey
[ ChemIDPlus: search ] | SZMPGALUPQEYJH-ZBPLLFHGSA-N | | InChI | InChI=1S/C37H54O5/c1-8-25(22(2)3)20-30(38)23(4)27-15-19-37(41)29-21-31(39)33-24(5)32(42-34(40)26-12-10-9-11-13-26)16-17-35(33,6)28(29)14-18-36(27,37)7/h9-13,21-25,27-28,30,32-33,38,41H,8,14-20H2,1-7H3/t23-,24+,25+,27+,28-,30+,32-,33+,35+,36+,37+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | HR-MS | |
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| C5D5N | | 01 | | | 02 | | | 03 | | | 04 | | | 05 | | | 06 | | | 07 | | | 08 | | | 09 | | | 10 | | | 11 | | | 12 | | | 13 | | | 14 | | | 15 | | | 16 | | | 17 | | | 18 | | | 19 | | | 20 | | | 21 | | | 22 | | | 23 | | | 24 | | | 25 | | | 26 | | | 27 | | | 28 | | | 29 | |
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| CD3OD | | 01-Ha | | | 01-He | | | 02-Ha | | | 03-He | | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 14-H | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | | | 19-Me | | | 20-H | | | 21-Me | | | 22-H | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 25-H | | | 26-Me | | | 27-Me | |
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| M.P. | | | [α]D28 | | | IR (KBr) ν max (cm-1) | 3420 (OH), 1710 (CO), 1660 (cyclohexenone) | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: 14-HYDROXYCARPESTEROL
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