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Year of first isolation: |
2026 |
| Formula: | C27H40O6 |
| Molecular weight: | 460 |
| 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@@]12C(C[C@@H](O)CC1)=C(O)C(C3=C2CC[C@@]4(C)C3=CC[C@]4([H])[C@](C)([C@H](O)CCC(C)(O)C)O)=O » 
| | IUPAC Name | (3S,10R,13R,17S)-3,6-dihydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,10,11,12,13,16,17-decahydro-7H-cyclopenta[a]phenanthren-7-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | LMBHOWUXJZDKDG-LAPJHOTISA-N | | InChI | InChI=1S/C27H40O6/c1-24(2,32)11-10-20(29)27(5,33)19-7-6-16-21-17(9-13-26(16,19)4)25(3)12-8-15(28)14-18(25)22(30)23(21)31/h6,15,19-20,28-30,32-33H,7-14H2,1-5H3/t15-,19-,20+,25+,26-,27+/m0/s1 |
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| HR-ESI-MS m/z | 483.2713 [M+Na]+, calculated 483.2723 for C27H40O6Na |
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| C5D5N | | 01 | 37.1 | | 02 | 31.5 | | 03 | 71.9 | | 04 | 33.3 | | 05 | 132.2 | | 06 | 144.4 | | 07 | 181.4 | | 08 | 125.4 | | 09 | 164.9 | | 10 | 42.3 | | 11 | 25.3 | | 12 | 37.8 | | 13 | 47.9 | | 14 | 142.5 | | 15 | 127.7 | | 16 | 32.6 | | 17 | 56.4 | | 18 | 24.1 | | 19 | 18.2 | | 20 | 77.2 | | 21 | 20.4 | | 22 | 78.6 | | 23 | 27.2 | | 24 | 42.3 | | 25 | 71.3 | | 26 | 28.8 | | 27 | 29.9 |
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| C5D5N | | 01-Ha | 2.22 (m) | | 01-Hb | 1.24 (m) | | 02-Ha | 1.91(m) | | 02-Hb | 1.70 (m) | | 03-H | 3.51 (m) | | 04-Ha | 3.34 (dd, 8.0, 2.0) | | 04-Hb | 2.09 (dd, 12.4, 11.2) | | 11-Ha | 2.64 (dd, 8.4, 3.2) | | 11-Hb | | | 12-Ha | 2.29 (m) | | 12-Hb | 1.53 (m) | | 15-H | 6.86 (s) | | 16-Ha | 2.71 (dd, 16.0, 11.2) | | 16-Hb | 225 (m) | | 17-H | 1.99 (td, 10.4, 2.4) | | 18-Me | 1.34 (s) | | 19-Me | 1.09 (s) | | 21-Me | 1.27 (s) | | 22-H | 3.38 (dd, 11.6, 1.6) | | 23-Ha | 1.62 (m) | | 23-Hb | 1.30 (m) | | 24-Ha | 1.82 (td, 12.8, 4.8) | | 24-Hb | 1.45 (m) | | 26-Me | 1.18 (s) | | 27-Me | 1.20 (s) |
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| M.P. | 241-243 °C | | [α]D20 | +99.9 ° (c 0.07 ; MeOH) | | IR (KBr) ν max (cm-1) | 3402, 2974, 2938, 2908, 1682, 1613 | | UV (MeOH) λ max (log ε) | 220 (4.21), 244 (3.99), 289 (3.77) |
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Permanent link to this datasheet: 2-DEOXYCALONYSTERONE
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