SpectraBase Compound ID | KvqwVxWg0sk |
---|---|
InChI | InChI=1S/C31H50O4/c1-20(19-34-22(3)32)8-7-9-21(2)27-12-13-28-26-11-10-24-18-25(35-23(4)33)14-16-30(24,5)29(26)15-17-31(27,28)6/h10,20-21,25-29H,7-9,11-19H2,1-6H3/t20?,21-,25+,26+,27-,28+,29+,30+,31-/m1/s1 |
InChIKey | BHIIFKXBBYKZCA-AFJNEFTNSA-N |
Mol Weight | 486.7 g/mol |
Molecular Formula | C31H50O4 |
Exact Mass | 486.37091 g/mol |
SpectraBase Spectrum ID | G3BUZgVxQMe |
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Name | 26-Hydroxycholesterol diacetate |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 486.370910086 u |
Formula | C31H50O4 |
InChI | InChI=1S/C31H50O4/c1-20(19-34-22(3)32)8-7-9-21(2)27-12-13-28-26-11-10-24-18-25(35-23(4)33)14-16-30(24,5)29(26)15-17-31(27,28)6/h10,20-21,25-29H,7-9,11-19H2,1-6H3/t20?,21-,25+,26+,27-,28+,29+,30+,31-/m1/s1 |
InChIKey | BHIIFKXBBYKZCA-AFJNEFTNSA-N |
Molecular Weight | 486.737 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(COC(=O)C)C)(C)[H])[H])[H])C)[H])[H])C)(OC(C)=O)[H] |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.951673 |