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Year of first isolation: |
1970 |
| Formula: | C37H54O4 |
| Molecular weight: | 562 |
| Occurence in plants: |
Solanum xanthocarpum [Solanaceae] »  ![Wikipedia: Solanum xanthocarpum [Solanaceae]](/images/wikipedia.png)
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| Canonical SMILES | CCC(CC(C(C)C1CCC2C1(CCC3C2=CC(=O)C4C3(CCC(C4C)OC(=O)C5=CC=CC=C5)C)C)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(C1CC[C@@H]2[C@H](C)[C@@H](C[C@H](C(C)C)CC)O)C)C » 
C1[C@]2([C@H]([C@@H]([C@H](C1)OC(=O)c1ccccc1)C)C(=O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)[C@@H](C[C@H](C(C)C)CC)O)C)C »
C1[C@]2([C@H]([C@@H]([C@H](C1)OC(=O)c1ccccc1)C)C(=O)C=C1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@H](C)[C@@H](C[C@H](C(C)C)CC)O)C)C »
| | IUPAC Name | [(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate | | CAS-RN | 31077-78-8 | | PubChem CID | 21155918 | InChiKey
[ ChemIDPlus: search ] | PQWWCRLPWBAFIP-PRQOAQHDSA-N | | InChI | InChI=1S/C37H54O4/c1-8-25(22(2)3)20-31(38)23(4)28-14-15-29-27-21-32(39)34-24(5)33(41-35(40)26-12-10-9-11-13-26)17-19-37(34,7)30(27)16-18-36(28,29)6/h9-13,21-25,28-31,33-34,38H,8,14-20H2,1-7H3/t23-,24+,25+,28+,29-,30-,31+,33-,34+,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]D20 | | | IR (KBr) ν max (cm-1) | 3590 (OH), 1710 (CO), 1660 (cyclohexenone) | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: CARPESTEROL
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