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Year of first isolation: |
2002 |
| Formula: | C27H44O7 |
| Molecular weight: | 480 |
| Occurence in plants: |
Vitex scabra [Lamiaceae (alt. Labiatae)] »  ![Wikipedia: Vitex scabra [Lamiaceae (alt. Labiatae)]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC12CC(C3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CCCC(C)(C)O)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)O)C)O)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 101218681 | InChiKey
[ ChemIDPlus: search ] | ZETXKEIWBPSFMF-PPUARKICSA-N | | InChI | InChI=1S/C27H44O7/c1-23(2,32)8-6-9-26(5,33)21-7-10-27(34)16-12-17(28)15-11-18(29)19(30)13-24(15,3)22(16)20(31)14-25(21,27)4/h12,15,18-22,29-34H,6-11,13-14H2,1-5H3/t15-,18+,19-,20+,21-,22+,24-,25+,26+,27+/m0/s1 |
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| ES-MS m/z (positive ion mode) | 503 [M+Na]+ (100) | | EI-MS m/z (relative intensity %) | | | HR-MS (negative mode) | 479.3011 [M-H] - (calculated for C27H43O7, 479.3008) |
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| C5D5N | | 01 | 39.6 | | 02 | 68.3 | | 03 | 68.0 | | 04 | 32.8 | | 05 | 52.7 | | 06 | 204.1 | | 07 | 122.0 | | 08 | 164.5 | | 09 | 42.6 | | 10 | 39.4 | | 11 | 68.8 | | 12 | 43.8 | | 13 | 47.5 | | 14 | 84.4 | | 15 | 31.5 | | 16 | 19.5 | | 17 | 53.2 | | 18 | 18.7 | | 19 | 24.7 | | 20 | 74.2 | | 21 | 26.7 | | 22 | 45.4 | | 23 | 21.8 | | 24 | 45.6 | | 25 | 69.6 | | 26 | 29.6 | | 27 | 29.8 |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.56 (m) | | 03-He | 4.21 (m, w1/2 = 7) | | 04-Ha | | | 04-He | | | 05-H | 3.00 (dd, 13.1, 3.6) | | 07-H | 6.26 (d, 2.1) | | 09-H | 3.84 (dd, 8.5, 2.1) | | 11-H | 4.56 (m) | | 12-Ha | 2.99 (m) | | 12-He | 2.65 (dd, 11.9, 5.8) | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.93 (t, 9) | | 18-Me | 1.18 (s) | | 19-Me | 1.29 (s) | | 21-Me | 1.53 (s) | | 22-Ha | | | 22-Hb | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.33 (s) | | 27-Me | 1.33 (s) |
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| M.P. | - °C ; | | [α]D20 | ? ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | 3422, 2925, 1654, 1384 | | UV (EtOH) λ max (log ε) | - (-) ; |
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Permanent link to this datasheet: SCABRASTERONE
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