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Year of first isolation: |
2022 |
| Formula: | C28H46O7 |
| Molecular weight: | 494 |
| Occurence in plants: |
Aspergillus puniceus [Fungi] »  ![Wikipedia: Aspergillus puniceus [Fungi]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@@]4([C@](C)([C@H](O)C[C@](C)(O)C(C)C)O)[H])=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2R,3R,5S)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl)-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | YXPVYQIMXPYFSF-BBAXUNFMSA-N | | InChI | InChI=1S/C28H46O7/c1-15(2)26(5,33)14-23(32)27(6,34)22-8-10-28(35)17-11-19(29)18-12-20(30)21(31)13-24(18,3)16(17)7-9-25(22,28)4/h11,15-16,18,20-23,30-35H,7-10,12-14H2,1-6H3/t16?,18-,20+,21-,22-,23+,24+,25+,26-,27+,28+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 495.3308 (M+H)+, calculated for C28H47O7 495.3316 |
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| DMSO-d6 | | 01 | 36.6 | | 02 | 66.8 | | 03 | 66.6 | | 04 | 31.5 | | 05 | 50.1 | | 06 | 202.7 | | 07 | 120.4 | | 08 | 165.2 | | 09 | 33.2 | | 10 | 37.6 | | 11 | 20.1 | | 12 | 30.8 | | 13 | 46.8 | | 14 | 83.0 | | 15 | 30.3 | | 16 | 20.1 | | 17 | 48.4 | | 18 | 17.0 | | 19 | 23.9 | | 20 | 75.6 | | 21 | 21.0 | | 22 | 73.1 | | 23 | 37.7 | | 24 | 73.7 | | 25 | 38.0 | | 26 | 17.1 | | 27 | 17.5 | | 28 | 23.0 |
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| DMSO-d6 | | 01-Ha | 1.26 (t, 12.6) | | 01-Hb | 1.59 | | 02-Ha | 3.60 (m) | | 03-He | 3.76 (br, s) | | 04-Ha | 1.47 (m) | | 04-Hb | 1.56 (m) | | 05-H | 2.20 | | 07-H | 5.62 (d, 1.9) | | 09-H | 3.00 (t, 8.3) | | 11-Ha | 1.52 | | 11-Hb | 1.65 (m) | | 12-Ha | 1.72 (m) | | 12-Hb | 2.01 (td, 12.8, 4.5) | | 15-Ha | 1.51 | | 15-Hb | 1.79 (dd,11.8, 6.2) | | 16-Ha | 1.55 | | 16-Hb | 1.90 (dd, 20.4, 10.8) | | 17-H | 2.18 | | 18-Me | 0.76 (s) | | 19-Me | 0.83 (s) | | 21-Me | 1.08 (s) | | 22-H | 3.58 (br, s) | | 23-Ha | 1.42 (d, 13.9) | | 23-Hb | 1.60 | | 25-H | 1.59 | | 26-Me | 0.84 | | 27-Me | 0.83 | | 28-Me | 1.06 (s) | | [02-OH] | 4.44 (d, 5.4) | | [03-OH] | 4.35 (d, 2.7) | | [14-OH] | 4.64 (s) | | [20-OH] | 3.68 (s) | | [22-OH] | 4.83 (d, 2.4) | | [24-OH] | 4.64 (s) |
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| M.P. | 282-284 °C ; | | [α]D25 | +59° (c 0.1 ; MeOH) | | IR (film) ν max (cm-1) | 3317, 2945, 2833, 1655, 1448, 1415, 1111, 1022, 875, 667 | | UV (MeOH) λ max (log ε) | 243 nm (3.98) |
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Permanent link to this datasheet: PUNICESTERONE E
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