| SpectraBase Compound ID | LK3kITO0PM2 |
|---|---|
| InChI | InChI=1S/C35H51IO2/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-22-28(38-33(37)21-25-9-12-27(36)13-10-25)17-19-34(26,4)32(29)18-20-35(30,31)5/h9-10,12-13,16,23-24,26,28-30,32H,6-8,11,14-15,17-22H2,1-5H3/t24-,26+,28-,29+,30-,32+,34+,35-/m1/s1 |
| InChIKey | JENSYWKDCZXUDF-ZRMUJGSRSA-N |
| Mol Weight | 630.7 g/mol |
| Molecular Formula | C35H51IO2 |
| Exact Mass | 630.293376 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DzJNgl1LRI9 |
|---|---|
| Name | Cholest-14-en-3-ol, 4-iodobenzeneacetate, (3.alpha.,5.alpha.)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 630.293375880 u |
| Formula | C35H51IO2 |
| InChI | InChI=1S/C35H51IO2/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-22-28(38-33(37)21-25-9-12-27(36)13-10-25)17-19-34(26,4)32(29)18-20-35(30,31)5/h9-10,12-13,16,23-24,26,28-30,32H,6-8,11,14-15,17-22H2,1-5H3/t24-,26+,28-,29+,30-,32+,34+,35-/m1/s1 |
| InChIKey | JENSYWKDCZXUDF-ZRMUJGSRSA-N |
| Molecular Weight | 630.695 g/mol |
| SMILES | C1=2[C@@]([C@@]([C@@](CCCC(C)C)(C)[H])(CC2)[H])(CC[C@@]2([C@]3(CC[C@@](OC(=O)CC4=CC=C(C=C4)I)(C[C@@]3(CC[C@@]12[H])[H])[H])C)[H])C |