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Year of first isolation: |
2022 |
| Formula: | C31H50O6 |
| Molecular weight: | 518 |
| Occurence in plants: |
Aspergillus puniceus [Fungi] »  ![Wikipedia: Aspergillus puniceus [Fungi]](/images/wikipedia.png)
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| Occurence in animals: |
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Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@@]4([C@@]5(C)OC(C)(C)O[C@@H]5C[C@@H](C)C(C)C)[H])=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17S)-17-((4R,5R)-5-((R)-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl)-2,3,14-trihydroxy-10,13-dimethyl-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 ] | OHZSMTMLHURXAU-USZHUNGWSA-N | | InChI | InChI=1S/C31H50O6/c1-17(2)18(3)13-26-30(8,37-27(4,5)36-26)25-10-12-31(35)20-14-22(32)21-15-23(33)24(34)16-28(21,6)19(20)9-11-29(25,31)7/h14,17-19,21,23-26,33-35H,9-13,15-16H2,1-8H3/t18-,19?,21+,23-,24+,25+,26-,28-,29-,30-,31-/m1/s1 |
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| HRESIMS (positive ion mode) m/z
| 519.3682 (M+H)+, calculated for C31H51O6 519.3680 |
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| DMSO-d6 | | 01 | 36.6 | | 02 | 66.8 | | 03 | 66.6 | | 04 | 32.0 | | 05 | 50.1 | | 06 | 202.7 | | 07 | 120.5 | | 08 | 164.6 | | 09 | 33.2 | | 10 | 37.6 | | 11 | 20.0 | | 12 | 30.6 | | 13 | 46.7 | | 14 | 83.0 | | 15 | 30.2 | | 16 | 20.9 | | 17 | 48.4 | | 18 | 16.7 | | 19 | 23.9 | | 20 | 84.0 | | 21 | 21.7 | | 22 | 78.3 | | 23 | 32.5 | | 24 | 35.3 | | 25 | 32.2 | | 26 | 17.8 | | 27 | 20.0 | | 28 | 14.7 | | 29 | 106.0 | | 30 | 26.7 | | 31 | 29.0 |
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| DMSO-d6 | | 01-Ha | 1.27 (d, 12.8) | | 01-Hb | 1.59 | | 02-Ha | 3.60 (m) | | 03-He | 3.76 (br, s) | | 04-Ha | 1.47 (m) | | 04-Hb | 1.59 (m) | | 05-H | 2.22 (dd, 13.2, 4.0) | | 07-H | 5.63 (d, 1.5) | | 09-H | 2.99 (t, 8.3) | | 11-Ha | 1.51 (m) | | 11-Hb | 1.64 (m) | | 12-Ha | 1.68 (m) | | 12-Hb | 2.01 (td, 12.8, 4.5) | | 15-Ha | 1.53 (m) | | 15-Hb | 1.79 (dd, 18.5, 11.8) | | 16-Ha | 1.71 (m) | | 16-Hb | 1.87 (dd, 20.3, 10.9) | | 17-H | 2.14 (t, 8.9) | | 18-Me | 0.69 (s) | | 19-Me | 0.82 (s) | | 21-Me | 1.06 (s) | | 22-H | 3.68 (d, 10.4) | | 23-Ha | 1.00 (t, 11.9) | | 23-Hb | 1.41 (t, 12.0) | | 24-H | 1.47 | | 25-H | 1.55 (m) | | 26-Me | 0.79 (d, 6.8) | | 27-Me | 0.84 (d, 6.8) | | 28-Me | 0.78 (d, 6.4) | | 30-Me | 1.24 (s) | | 31-Me | 1.31 (s) | | [02-OH] | 4.37 (d, 5.8) | | [03-OH] | 4.37 (d, 2.3) | | [14-OH] | 4.78 (s) |
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| M.P. | 257-259 °C ; | | [α]D25 | +60° (c 0.1 ; MeOH) | | IR (film) ν max (cm-1) | 3335, 2047, 2831, 1651, 1448, 1415, 1232, 1116, 1022, 885, 736 | | UV (MeOH) λ max (log ε) | 243 nm (3.98) |
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Permanent link to this datasheet: PUNICESTERONE B
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