| SpectraBase Compound ID | A0AIoZwAAuZ |
|---|---|
| InChI | InChI=1S/C31H50O2/c1-8-20(2)21(3)9-10-22(4)27-13-14-28-26-12-11-24-19-25(33-23(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-22,25-29H,8,12-19H2,1-7H3/b10-9+/t20-,21-,22?,25?,26?,27?,28?,29?,30?,31?/m1/s1 |
| InChIKey | HDRYCIVUUNXFQG-XQGIAFLSSA-N |
| Mol Weight | 454.7 g/mol |
| Molecular Formula | C31H50O2 |
| Exact Mass | 454.381081 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HoZ3WgoGwZC |
|---|---|
| Name | 22-Dehydro-25-epi-aplysteryl-acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.381080848 u |
| Formula | C31H50O2 |
| InChI | InChI=1S/C31H50O2/c1-8-20(2)21(3)9-10-22(4)27-13-14-28-26-12-11-24-19-25(33-23(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-22,25-29H,8,12-19H2,1-7H3/b10-9+/t20-,21-,22?,25?,26?,27?,28?,29?,30?,31?/m1/s1 |
| InChIKey | HDRYCIVUUNXFQG-XQGIAFLSSA-N |
| Molecular Weight | 454.739 g/mol |
| SMILES | C12(C(C3CC=C4C(C3CC2)(CCC(OC(=O)C)C4)C)CCC1C(\C=C\[C@]([C@@](CC)(C)[H])(C)[H])C)C |