| SpectraBase Compound ID | IeptPQLGRN1 |
|---|---|
| InChI | InChI=1S/C26H42O4/c1-25-11-8-19(30-23-5-3-4-14-29-23)15-17(25)6-7-20-21(25)9-12-26(2)18(10-13-27)16-22(28)24(20)26/h10,17,19-24,27-28H,3-9,11-16H2,1-2H3/b18-10+/t17?,19-,20?,21?,22+,23?,24?,25?,26?/m0/s1 |
| InChIKey | GJTYDYBIHSTQHC-GTZDYUJDSA-N |
| Mol Weight | 418.6 g/mol |
| Molecular Formula | C26H42O4 |
| Exact Mass | 418.30831 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5xPpSeh7cJg |
|---|---|
| Name | (E,Z)-5.beta.-Pregn-17(20)-ene-3.beta.,15.beta.,21-triol 3-(tetrahydropyran-2'-yl)ether |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.308309828 u |
| Formula | C26H42O4 |
| InChI | InChI=1S/C26H42O4/c1-25-11-8-19(30-23-5-3-4-14-29-23)15-17(25)6-7-20-21(25)9-12-26(2)18(10-13-27)16-22(28)24(20)26/h10,17,19-24,27-28H,3-9,11-16H2,1-2H3/b18-10+/t17?,19-,20?,21?,22+,23?,24?,25?,26?/m0/s1 |
| InChIKey | GJTYDYBIHSTQHC-GTZDYUJDSA-N |
| Molecular Weight | 418.618 g/mol |
| SMILES | C12(C(C3CCC4C(C3CC2)(CC[C@](OC2OCCCC2)(C4)[H])C)[C@](O)(C\C1=C\CO)[H])C |