| SpectraBase Compound ID | Gl7eHZtzzWU |
|---|---|
| InChI | InChI=1S/C30H52O5/c1-25(2)19-10-13-27(5)20(30(19,8)22(33)16-21(25)32)15-18(31)24-17(9-12-28(24,27)6)29(7)14-11-23(35-29)26(3,4)34/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19-,20-,21+,22+,23-,24-,27+,28+,29-,30-/m0/s1 |
| InChIKey | ZDMWPLUKUXQVLI-QXTFULOPSA-N |
| Mol Weight | 492.7 g/mol |
| Molecular Formula | C30H52O5 |
| Exact Mass | 492.381475 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3hgIWO2a4Ud |
|---|---|
| Name | Polacandrin - pentahydrate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H52O5 |
| InChI | InChI=1S/C30H52O5/c1-25(2)19-10-13-27(5)20(30(19,8)22(33)16-21(25)32)15-18(31)24-17(9-12-28(24,27)6)29(7)14-11-23(35-29)26(3,4)34/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19-,20-,21+,22+,23-,24-,27+,28+,29-,30-/m0/s1 |
| InChIKey | ZDMWPLUKUXQVLI-QXTFULOPSA-N |
| Molecular Weight | 492.741 g/mol |
| SMILES | O[C@@]1(C[C@]([C@@]2([C@@]3([C@]([C@]4([C@]([C@@](C3)(O)[H])([C@](CC4)([C@]3(O[C@@](C(O)(C)C)([H])CC3)C)[H])[H])C)(CC[C@]2(C1(C)C)[H])C)[H])C)(O)[H])[H] |
| SPLASH | splash10-016v-4963100000-390367adf6c27e0bf384 |
| Source of Spectrum | X2-55-1496-1 |
| Synonyms | (1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyl-2-oxolanyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,12-triol (1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,12-triol (1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S,5S)-2-methyl-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,12-triol |
| Wiley ID | 1604642 |