| SpectraBase Compound ID | 7fdHhKqqXtV |
|---|---|
| InChI | InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,16,20-21,23-25,27-28H,8-11,13-15,17-19H2,1-7H3/t21-,23-,24+,25+,27-,28?,30+,31-/m1/s1 |
| InChIKey | RFPKZICQWFNBJJ-RTAQVFGVSA-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 | J6tFvtZyYU1 |
|---|---|
| Name | 5.alpha.-Stigmasta-7,9(11)-dien-3.beta.-yl 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/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,16,20-21,23-25,27-28H,8-11,13-15,17-19H2,1-7H3/t21-,23-,24+,25+,27-,28?,30+,31-/m1/s1 |
| InChIKey | RFPKZICQWFNBJJ-RTAQVFGVSA-N |
| Molecular Weight | 454.739 g/mol |
| SMILES | C1=2C(C3CC[C@@]([C@]3(CC2)C)([C@@](CC[C@](C(C)C)(CC)[H])(C)[H])[H])=CC[C@@]2([C@@]1(CC[C@](OC(=O)C)(C2)[H])C)[H] |