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Year of first isolation: |
2022 |
| Formula: | C28H46O6 |
| Molecular weight: | 478 |
| 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@@H]([C@H](O)C[C@H](CO)C(C)C)C)[H])=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-((2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl)-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 ] | ZYMJGGGMFRKAAF-ZVRIDVFASA-N | | InChI | InChI=1S/C28H46O6/c1-15(2)17(14-29)10-22(30)16(3)18-7-9-28(34)20-11-23(31)21-12-24(32)25(33)13-26(21,4)19(20)6-8-27(18,28)5/h11,15-19,21-22,24-25,29-30,32-34H,6-10,12-14H2,1-5H3/t16-,17+,18+,19?,21-,22+,24+,25-,26+,27+,28+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 479.3364 (M+H)+, calculated for C28H47O6 479.3367 |
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| DMSO-d6 | | 01 | 36.6 | | 02 | 66.7 | | 03 | 66.5 | | 04 | 31.5 | | 05 | 50.1 | | 06 | 202.8 | | 07 | 120.3 | | 08 | 164.9 | | 09 | 33.3 | | 10 | 37.6 | | 11 | 20.1 | | 12 | 30.3 | | 13 | 46.4 | | 14 | 82.7 | | 15 | 30.6 | | 16 | 25.7 | | 17 | 47.1 | | 18 | 15.3 | | 19 | 23.9 | | 20 | 41.8 | | 21 | 12.7 | | 22 | 71.0 | | 23 | 28.7 | | 24 | 43.9 | | 25 | 27.9 | | 26 | 19.0 | | 27 | 19.5 | | 28 | 63.1 |
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| DMSO-d6 | | 01-Ha | 1.27 | | 01-Hb | 1.60 | | 02-Ha | 3.61 (d, 9.2) | | 03-He | 3.77 (br, s) | | 04-Ha | 1.47 | | 04-Hb | 1.57 (m) | | 05-H | 2.20 (dd, 13.1, 3.9) | | 07-H | 5.63 (d, 2.3) | | 09-H | 3.01 (t, 8.3) | | 11-Ha | 1.50 | | 11-Hb | 1.65 (m) | | 12-Ha | 1.80 (m) | | 12-Hb | 2.01 (td, 12.8, 4.4) | | 15-Ha | 1.49 | | 15-Hb | 1.60 | | 16-Ha | 1.36 (dd, 21.0, 11.9) | | 16-Hb | 1.81 | | 17-H | 1.90 (DT, 10.7, 8.6) | | 18-Me | 0.60 (s) | | 19-Me | 0.84 (s) | | 20-H | 1.60 | | 21-Me | 0.83 | | 22-H | 3.53 (d, 9.6) | | 23-Ha | 1.08 (DDD, 14.4, 10.5, 5.9) | | 23-Hb | 1.26 | | 24-H | 1.44 (m) | | 25-H | 1.78 (m) | | 26-Me | 0.82 (d, 7.0) | | 27-Me | 0.85 (d, 7.0) | | 28-CH2OH | 3.31, 3.40 | | [02-OH] | 4.44 (d, 4.3) | | [03-OH] | 4.36 (br, s) | | [14-OH] | 4.65 (s) | | [22-OH] | 4..48 (d, 3.1) | | [28-OH] | 4.57 (br, s) |
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| M.P. | — °C ; | | [α]D25 | +33° (c 0.1 ; MeOH) | | IR (film) ν max (cm-1) | 3323, 2947, 2833, 1678, 1450, 1415, 1259, 1203, 1111, 1022, 802, 660 | | UV (MeOH) λ max (log ε) | 242 nm (3.77) |
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Permanent link to this datasheet: PUNICESTERONE G
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