| SpectraBase Compound ID | FowUNrJUdJN |
|---|---|
| InChI | InChI=1S/C34H56O7/c1-19(35)39-26-18-27(40-20(2)36)34(10)23(29(26,3)4)12-15-31(7)24(34)17-22(37)28-21(11-14-32(28,31)8)33(9)16-13-25(41-33)30(5,6)38/h21-28,37-38H,11-18H2,1-10H3/t21-,22+,23-,24-,25+,26+,27+,28-,31+,32+,33-,34-/m0/s1 |
| InChIKey | WSLDSLPNFRQNCB-AYJXGDQBSA-N |
| Mol Weight | 576.8 g/mol |
| Molecular Formula | C34H56O7 |
| Exact Mass | 576.402604 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | J82ylrjdoaj |
|---|---|
| Name | 1,3-Diacetyl-24-epi-polacandrin |
| Appearance | Colorless prisms |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C34H56O7 |
| InChI | InChI=1S/C34H56O7/c1-19(35)39-26-18-27(40-20(2)36)34(10)23(29(26,3)4)12-15-31(7)24(34)17-22(37)28-21(11-14-32(28,31)8)33(9)16-13-25(41-33)30(5,6)38/h21-28,37-38H,11-18H2,1-10H3/t21-,22+,23-,24-,25+,26+,27+,28-,31+,32+,33-,34-/m0/s1 |
| InChIKey | WSLDSLPNFRQNCB-AYJXGDQBSA-N |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np030273i |
| Molecular Weight | 576.815 g/mol |
| Optical Rotation | [a]D27 = -47.5 (c = 0.060, CHCl3) |
| Reported Formula | C34H56O7 |
| SMILES | OC([C@@]1(O[C@]([C@@]2([C@@]3([C@]([C@@]4(CC[C@]5(C([C@@](C[C@]([C@@]5([C@]4(C[C@]3(O)[H])[H])C)(OC(C)=O)[H])(OC(C)=O)[H])(C)C)[H])C)(CC2)C)[H])[H])(CC1)C)[H])(C)C |
| SPLASH | splash10-055u-0922000000-b49dfb1c4e1a5e6e3e4a |
| Source of Spectrum | G4-66-1590-2 |
| Wiley ID | 1883943 |