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Year of first isolation: |
2026 |
| Formula: | C27H44O6 |
| Molecular weight: | 464 |
| Occurence in plants: |
Tinospora sagittata » 
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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([H])[C@](C)([C@H](O)CCC(C)(O)C)O)=O)([H])C[C@@H](O)CC1 » 
| | IUPAC Name | (3S,5S,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-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 ] | JNTQSSGVHLUIBL-LJCPNWJMSA-N | | InChI | InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17?,19+,21-,22+,24+,25+,26+,27+/m0/s1 |
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| HR-ESI-MS m/z | 487.3044 [M+Na]+, calculated 487.3036 for C27H44O6Na |
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| C5D5N | | 01 | 37.6 | | 02 | 32.0 | | 03 | 70.4 | | 04 | 2.1 | | 05 | 54.2 | | 06 | 200.6 | | 07 | 123.2 | | 08 | 165.5 | | 09 | 47.0 | | 10 | 39.0 | | 11 | 21.8 | | 12 | 31.8 | | 13 | 48.3 | | 14 | 84.3 | | 15 | 32.2 | | 16 | 21.5 | | 17 | 50.5 | | 18 | 13.5 | | 19 | 18.3 | | 20 | 77.3 | | 21 | 22.1 | | 22 | 77.9 | | 23 | 27.8 | | 24 | 43.1 | | 25 | 69.9 | | 26 | 30.4 | | 27 | 30.6 |
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| C5D5N | | 01-Ha | 1.76 (m) | | 01-Hb | 1.29 (m) | | 02-Ha | 2.64 (m) | | 02-Hb | 1.68 (m) | | 03-He | 3.80 (m) | | 04-Ha | 1.91 (m) | | 04-He | 1.65 (m) | | 05-H | 2.20 (m) | | 07-H | 6.21 (br s) | | 09-H | 3.03 (m) | | 11-Ha | 2.48 (m) | | 11-Hb | 2.12 (m) | | 12-Ha | 2.04 (m) | | 12-He | 1.91 (m) | | 15-Ha | 2.61 (m) | | 15-Hb | 2.01 (m) | | 16-Ha | 1.80 (m) | | 16-Hb | 1.68 (m) | | 17-H | 3.03 (m) | | 18-Me | 0.93 (s) | | 19-Me | 1.23 (s) | | 21-Me | 1.62 (s) | | 22-H | 3.91 (d, 8.8) | | 23-Ha | 2.20 (m) | | 23-Hb | 1.88 (m) | | 24-Ha | 2.33 (m) | | 24-Hb | 1.86 (m) | | 26-Me | 1.40 (s) | | 27-Me | 1.40 (s) |
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| M.P. | 210-212 °C | | [α]D20 | +41.5 ° (c 0.07 ; MeOH) | | UV (MeOH)??max (log e) | 239 (3.92) | | IR (KBr) ν max (cm-1) | 3518, 3411, 2970, 2933, 2866, 1644, 1381 |
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Permanent link to this datasheet: 5α-2-DEOXY-20-HYDROXYECDYSONE
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