| SpectraBase Compound ID | HGGRQrrCLa9 |
|---|---|
| InChI | InChI=1S/C35H47ClO2/c1-21(2)22(3)7-8-23(4)32-15-16-33-31-20-26-19-28(38-34(37)25-9-11-27(36)12-10-25)13-14-29(26)24(5)30(31)17-18-35(32,33)6/h9-12,20-23,28,32-33H,7-8,13-19H2,1-6H3/t22-,23+,28?,32+,33-,35+/m0/s1 |
| InChIKey | HBZULDYLXNBAOF-JGLULLBSSA-N |
| Mol Weight | 535.2 g/mol |
| Molecular Formula | C35H47ClO2 |
| Exact Mass | 534.326458 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3z9sQzc82FZ |
|---|---|
| Name | Anthraergostatrienol p-chlorobenzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 534.326458451 u |
| Formula | C35H47ClO2 |
| InChI | InChI=1S/C35H47ClO2/c1-21(2)22(3)7-8-23(4)32-15-16-33-31-20-26-19-28(38-34(37)25-9-11-27(36)12-10-25)13-14-29(26)24(5)30(31)17-18-35(32,33)6/h9-12,20-23,28,32-33H,7-8,13-19H2,1-6H3/t22-,23+,28?,32+,33-,35+/m0/s1 |
| InChIKey | HBZULDYLXNBAOF-JGLULLBSSA-N |
| Molecular Weight | 535.212 g/mol |
| SMILES | C1=C2C(=C(C3=C1CC(CC3)OC(C1=CC=C(C=C1)Cl)=O)C)CC[C@]1([C@]2(CC[C@@]1([C@@](CC[C@@](C(C)C)(C)[H])(C)[H])[H])[H])C |