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Year of first isolation: |
1983 |
| Formula: | C28H48O4 |
| Molecular weight: | 448 |
| Occurence in plants: |
Typha latifolia [Caryophyllaceae] »  ![Wikipedia: Typha latifolia [Caryophyllaceae]](/images/wikipedia.png)
Pinus thunbergii [Caryophyllaceae] »
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| Occurence in animals: |
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| Canonical SMILES | CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@H](C[C@@H](C1)O)C(=O)CC1[C@@H]2CC[C@]2(C1CC[C@@H]2[C@H](C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O)C)C » 
| | IUPAC Name | (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one | | CAS-RN | 87734-68-7 | | PubChem CID | 13475120 | InChiKey
[ ChemIDPlus: search ] | SBSXXCCMIWEPEE-SELDZKRUSA-N | | InChI | InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/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) | | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: 2-DEOXYCASTASTERONE
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