| SpectraBase Compound ID | 2PBJTAUgsOF |
|---|---|
| InChI | InChI=1S/C34H48O4/c1-22(2)11-10-12-23(3)26-15-16-27-30(31(36)24-13-8-7-9-14-24)28(18-20-33(26,27)4)34(5)19-17-25(35)21-29(34)32(37)38-6/h7-9,13-14,21-23,26-28,30H,10-12,15-20H2,1-6H3/t23?,26-,27?,28?,30+,33-,34-/m1/s1 |
| InChIKey | SHYYCBCFUHNOPG-FIHKDFLQSA-N |
| Mol Weight | 520.8 g/mol |
| Molecular Formula | C34H48O4 |
| Exact Mass | 520.35526 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | UV1AYvmbvn |
|---|---|
| Name | Methyl 3,7-dioxo-6,7-seco-7-phenylcholest-4-en-6-oate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 520.355260022 u |
| Formula | C34H48O4 |
| InChI | InChI=1S/C34H48O4/c1-22(2)11-10-12-23(3)26-15-16-27-30(31(36)24-13-8-7-9-14-24)28(18-20-33(26,27)4)34(5)19-17-25(35)21-29(34)32(37)38-6/h7-9,13-14,21-23,26-28,30H,10-12,15-20H2,1-6H3/t23?,26-,27?,28?,30+,33-,34-/m1/s1 |
| InChIKey | SHYYCBCFUHNOPG-FIHKDFLQSA-N |
| Molecular Weight | 520.754 g/mol |
| SMILES | [C@@]1(C(=CC(CC1)=O)C(=O)OC)(C1[C@](C2CC[C@@]([C@]2(CC1)C)(C(CCCC(C)C)C)[H])(C(=O)C1=CC=CC=C1)[H])C |