| SpectraBase Compound ID | JV55jyqoyJh |
|---|---|
| InChI | InChI=1S/C28H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-5)13-16-28(20,26(29)30)25(22)14-15-27(23,24)4/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,29,30)/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1 |
| InChIKey | SDBSFMWLWBNGOT-ROUDTPAMSA-N |
| Mol Weight | 430.7 g/mol |
| Molecular Formula | C28H46O3 |
| Exact Mass | 430.344695 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LR6x2U1vs1u |
|---|---|
| Name | 3Beta-methoxy-5-cholesten-19-oic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 430.344695338 u |
| Formula | C28H46O3 |
| InChI | InChI=1S/C28H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-5)13-16-28(20,26(29)30)25(22)14-15-27(23,24)4/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,29,30)/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1 |
| InChIKey | SDBSFMWLWBNGOT-ROUDTPAMSA-N |
| Molecular Weight | 430.673 g/mol |
| SMILES | [C@]1(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H])[H])C(O)=O)(OC)[H] |