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Year of first isolation: |
2007 |
| Formula: | C27H42O5 |
| Molecular weight: | 446 |
| Occurence in plants: |
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| Occurence in animals: |
Synoicum adareanum [Tunicate] »  ![Wikipedia: Synoicum adareanum [Tunicate]](/images/wikipedia.png)
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| Canonical SMILES | CC(CCCC(C)(C)O)C1CCC2(C1(CCC3C2=CC(=O)C4=CC(C(CC34C)O)O)C)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@H](C)CCCC(C)(C)O)O)C)C » 
| | IUPAC Name | (2R,3S,9R,10R,13R,14R,17R)-2,3,14-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 24763150 | InChiKey
[ ChemIDPlus: search ] | HRSCYVHZLUCLNT-PJPNZXBJSA-N | | InChI | InChI=1S/C27H42O5/c1-16(7-6-10-24(2,3)31)17-9-12-27(32)19-13-21(28)20-14-22(29)23(30)15-25(20,4)18(19)8-11-26(17,27)5/h13-14,16-18,22-23,29-32H,6-12,15H2,1-5H3/t16-,17-,18+,22+,23-,25-,26-,27+/m1/s1 |
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| EI-MS m/z (relative intensity %) | | | ESI-MS (negative) m/z | 491 [M+HCOO] HRESIMS |
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| DMSO-d6 | | 01 | 38.2 | | 02 | 65.9 | | 03 | 64.6 | | 04 | 130.4 | | 05 | 143.6 | | 06 | 188.3 | | 07 | 123.8 | | 08 | 170.0 | | 09 | 45.8 | | 10 | 40.7 | | 11 | 20.4 | | 12 | 40.0 | | 13 | 48.7 | | 14 | 83.3 | | 15 | 40.5 | | 16 | 26.3 | | 17 | 55.4 | | 18 | 17.2 | | 19 | 20.7 | | 20 | 33.6 | | 21 | 20.6 | | 22 | 34.1 | | 23 | 21.5 | | 24 | 44.3 | | 25 | 68.7 | | 26 | 29.3 | | 27 | 29.3 |
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| DMSO-d6 | | 01-Ha | 1.73 (m) | | 01-He | 1.60 (m) | | 02-He | 3.63 (m) | | 02-OH | 4.42 | | 03-Ha | 3.99 (m) | | 03-OH | 4.74 | | 04-H | 6.29 (d, 5.2) | | 07-H | 6.30 (s) | | 09-H | 2.56 (dd, 76.9, 10.0) | | 11-Ha | 1.66 (m) | | 11-He | 1.51 (m) | | 12-Ha | 1.90 (m) | | 12-He | 1.33 (m) | | 14-OH | 4.67 | | 15-Ha | 1.50 (m) | | 15-Hb | 1.44 (m) | | 16-Ha | 1.68 (m) | | 16-Hb | 1.68 (m) | | 17-H | 1.50 (m) | | 18-Me | 0.91 (s) | | 19-Me | 0.98 (s) | | 20-H | 1.50 (m) | | 21-Me | 0.90 (d, 6.7) | | 22-Ha | 1.61 (m) | | 22-Hb | 0.92 (m) | | 23-Ha | 1.36 (m) | | 23-Hb | 1.17 (m) | | 24-Ha | 1.34 (m) | | 24-Hb | 1.26 (m) | | 25-OH | 4.08 | | 26-Me | 1.06 (s) | | 27-Me | 1.06 (s) |
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| M.P. | °C ; | | [α]D20 | + 24.2 (c 0.1, MeOH) | | UV (MeOH) λ max (ε) | 213 (1676) ; 272 (586) ; | | IR (KBr) ν max (cm-1) | 3389, 2927, 1655, 1618, 1457, 1031 |
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Permanent link to this datasheet: HYOUSTERONE B
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