| SpectraBase Compound ID | 45JqXBwI2ti |
|---|---|
| InChI | InChI=1S/C24H33NO3S/c1-14(26)22-21(25-13-29)12-20-18-6-5-16-11-17(28-15(2)27)7-9-23(16,3)19(18)8-10-24(20,22)4/h5,17-22H,6-12H2,1-4H3/t17?,18-,19+,20+,21?,22+,23+,24+/m1/s1 |
| InChIKey | OTQCKYVOOJVJQT-BJDUKGGBSA-N |
| Mol Weight | 415.6 g/mol |
| Molecular Formula | C24H33NO3S |
| Exact Mass | 415.218115 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 8oQMvj3MeSj |
|---|---|
| Name | 3.beta.-Acetoxy-16-isothiocyanatopregn-5-en-20-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 415.218115098 u |
| Formula | C24H33NO3S |
| InChI | InChI=1S/C24H33NO3S/c1-14(26)22-21(25-13-29)12-20-18-6-5-16-11-17(28-15(2)27)7-9-23(16,3)19(18)8-10-24(20,22)4/h5,17-22H,6-12H2,1-4H3/t17?,18-,19+,20+,21?,22+,23+,24+/m1/s1 |
| InChIKey | OTQCKYVOOJVJQT-BJDUKGGBSA-N |
| Molecular Weight | 415.592 g/mol |
| SMILES | C1(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC([C@@]2(C(C)=O)[H])N=C=S)[H])C)[H])[H])C)OC(C)=O |