|
|
|
|
Year of first isolation: |
2016 |
| Formula: | C27H44O6 |
| Molecular weight: | 464 |
| Occurence in plants: |
|
|
| Occurence in animals: |
Palythoa mutuki [Zoanthidae] »  ![Wikipedia: Palythoa mutuki [Zoanthidae]](/images/wikipedia.png)
|
|
| |
| Canonical SMILES | CC12CCCC(C1C(=O)C=C3C2CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)O)O)O)C)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H]([C@@H](CC1)O)C(=O)C=C1C2CC[C@]2([C@]1(CC[C@@H]2[C@]([C@@H](CCC(C)(C)O)O)(O)C)O)C)C » 
| | IUPAC Name | (4R,5S,9R,10R,13R,14S,17S)-4,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 138453972 | InChiKey
[ ChemIDPlus: search ] | RGQVZPRFMDWMFZ-YMJCLNJISA-N | | InChI | InChI=1S/C27H44O6/c1-23(2,31)12-10-21(30)26(5,32)20-9-14-27(33)17-15-19(29)22-18(28)7-6-11-24(22,3)16(17)8-13-25(20,27)4/h15-16,18,20-22,28,30-33H,6-14H2,1-5H3/t16-,18+,20-,21+,22-,24+,25+,26+,27+/m0/s1 |
| |
| HRESI-MS m/z | 487.3028 [M+Na]+ 487.3030 calculated for C27H44O6Na |
|
|
| C5D5N | | 01 | 34.3 | | 02 | 35.7 | | 03 | 31.7 | | 04 | 69.2 | | 05 | 57.3 | | 06 | 202.0 | | 07 | 121.4 | | 08 | 166.3 | | 09 | 34.0 | | 10 | 36.8 | | 11 | 20.9 | | 12 | 32.0 | | 13 | 48.2 | | 14 | 84.2 | | 15 | 31.7 | | 16 | 21.5 | | 17 | 50.1 | | 18 | 17.9 | | 19 | 23.9 | | 20 | 76.9 | | 21 | 21.7 | | 22 | 77.6 | | 23 | 27.5 | | 24 | 42.7 | | 25 | 69.6 | | 26 | 30.1 | | 27 | 30.0 |
|
| C5D5N | | 01-H | 1.11 (m), 1.88 (m) | | 02-H | 2.08 (m), 1.81 (m) | | 03-H | 2.17, 1.92 (dd, 9.4, 2.7) | | 04-H | 3.85 (m) | | 05-H | 2.32 (dd, 13.3, 4.0) | | 07-H | 6.25 (d, 2.8) | | 09-H | 3.72 (ddd, 12.8, 6.0, 2.8) | | 11-Ha | 1.80 (m) | | 11-He | 1.70 (m) | | 12-Ha | 2.60 (td, 12.8, 4.7) | | 12-He | 2.06 (m) | | 15-Ha | 2.00 (m) | | 15-Hb | 1.85 (m) | | 16-Ha | 2.48 (m) | | 16-Hb | 2.10 (m) | | 17-H | 3.03 (t, 9.5) | | 18-Me | 1.25 (s) | | 19-Me | 1.01 (s) | | 21-Me | 1.61 (s) | | 22-H | 3.90 (dd, 9.8, 3.3) | | 23-Ha | 2.14 (m) | | 23-Hb | 1.86 (m) | | 24-Ha | 2.28 (dd, 11.8, 3.4) | | 24-Hb | 1.85 (m) | | 26-Me | 1.40 (s) | | 27-Me | 1.40 (s) |
|
| |
| M.P. | °C ; | | [α]D26 | - 11 ° (c 0.05; MeOH) | | IR (KBr) ν max (cm-1) | 3372 (OH), 1650 (ketone) 1089 (C-O) | | UV (MeOH) λ max (log ε) | 245 (3.50) ; |
| |
| |
| |
| |
Permanent link to this datasheet: PALYTHONE A
|
|
