| SpectraBase Compound ID | Dp7eMVBYEvC |
|---|---|
| InChI | InChI=1S/C35H45ClO2/c1-21(2)22(3)7-8-23(4)32-15-16-33-31-19-26-11-14-28(38-34(37)25-9-12-27(36)13-10-25)20-30(26)24(5)29(31)17-18-35(32,33)6/h7-10,12-13,19,21-23,28,32-33H,11,14-18,20H2,1-6H3/b8-7+/t22-,23+,28?,32+,33-,35+/m0/s1 |
| InChIKey | FTVZZRYSWBPWLG-AIOHBDJGSA-N |
| Mol Weight | 533.2 g/mol |
| Molecular Formula | C35H45ClO2 |
| Exact Mass | 532.310808 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JOseUF8o9bm |
|---|---|
| Name | Anthraergosta-5,7,9,22-tetren-3-ol p-chlorobenzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 532.310808387 u |
| Formula | C35H45ClO2 |
| InChI | InChI=1S/C35H45ClO2/c1-21(2)22(3)7-8-23(4)32-15-16-33-31-19-26-11-14-28(38-34(37)25-9-12-27(36)13-10-25)20-30(26)24(5)29(31)17-18-35(32,33)6/h7-10,12-13,19,21-23,28,32-33H,11,14-18,20H2,1-6H3/b8-7+/t22-,23+,28?,32+,33-,35+/m0/s1 |
| InChIKey | FTVZZRYSWBPWLG-AIOHBDJGSA-N |
| Molecular Weight | 533.196 g/mol |
| SMILES | C1(=C2C(=CC3=C1CC[C@]1([C@]3(CC[C@@]1([C@@](\C=C\[C@@](C(C)C)(C)[H])(C)[H])[H])[H])C)CCC(C2)OC(C1=CC=C(C=C1)Cl)=O)C |