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Year of first isolation: |
1999 |
| Formula: | C29H46O9 |
| Molecular weight: | 538 |
| Occurence in plants: |
Leuzea carthamoides [Asteraceae] »  ![Wikipedia: Leuzea carthamoides [Asteraceae]](/images/wikipedia.png)
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| Canonical SMILES | CC(=O)OC(C)(C1CCC2(C1(CCC3C2=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C)O)C(CCC(C)(C)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@](C[C@@H]([C@@H]1O)O)(C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)CCC(C)(C)O)OC(=O)C)O)C)O)C » 
| | IUPAC Name | [(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2R,3S,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate | | CAS-RN | | | PubChem CID | 15859146 | InChiKey
[ ChemIDPlus: search ] | RPXWNCXMAOOHJN-DIFDGOGNSA-N | | InChI | InChI=1S/C29H46O9/c1-16(30)38-27(6,22(33)9-10-24(2,3)35)21-8-12-28(36)18-13-23(34)29(37)15-20(32)19(31)14-26(29,5)17(18)7-11-25(21,28)4/h13,17,19-22,31-33,35-37H,7-12,14-15H2,1-6H3/t17-,19+,20-,21-,22+,25+,26+,27+,28+,29+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 520 (2) [M-18]+, 505 (2), 502 (3), 487 (4), 478 (3), 469 (3), 460 (3), 451 (5), 421 (78), 406 (65), 403 (100), 316 (15), 301 (6), 285 (6), 99 (45), 81 (30). | | 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 | |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-He | 4.14 (q, 3.5) | | 03-Ha | 4.25 (dt, 12, 4) | | 04-Ha | | | 04-He | | | 07-H | 6.23 (br s) | | 09-H | 3.62 (m) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.95 (t) | | 18-Me | 1.12 (s) | | 19-Me | 1.18 (s) | | 21-Me | 1.56 (s) | | 22-H | 3.84 (dd) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.35 (s) | | 27-Me | 1.35 (s) | | O-Ac | 1.92 (s) |
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| M.P. | 225-227 °C ; | | [α]D20 | + 36.5 ? 2 ° (c 0.7; MeOH) | | IR (KBr) ν max (cm-1) | 3300-3400 (OH), 1662 (cyclohexenone), 1715, 1285 (ester) | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: RAPISTERONE D 20-ACETATE
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