| SpectraBase Compound ID | D1KPrmACpeX |
|---|---|
| InChI | InChI=1S/C36H53NO6/c1-23(2)8-7-9-25(4)33-18-19-34-32-17-16-30(43-35(39)27-11-13-28(14-12-27)37(40)41)22-29(42-26(5)38)15-10-24(3)31(32)20-21-36(33,34)6/h10-14,23,25,29-34H,7-9,15-22H2,1-6H3/b24-10-/t25-,29+,30+,31-,32-,33-,34+,36-/m1/s1 |
| InChIKey | QYPKSCHJFLCMCK-YPXDVNNVSA-N |
| Mol Weight | 595.8 g/mol |
| Molecular Formula | C36H53NO6 |
| Exact Mass | 595.387288 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HiI0JazaNcE |
|---|---|
| Name | 5,10-Seco-cholest-1(10)-ene-3.beta.,5.alpha.-diol - 3-acetate - 5-(p-nitrobenzoate) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 595.387288425 u |
| Formula | C36H53NO6 |
| InChI | InChI=1S/C36H53NO6/c1-23(2)8-7-9-25(4)33-18-19-34-32-17-16-30(43-35(39)27-11-13-28(14-12-27)37(40)41)22-29(42-26(5)38)15-10-24(3)31(32)20-21-36(33,34)6/h10-14,23,25,29-34H,7-9,15-22H2,1-6H3/b24-10-/t25-,29+,30+,31-,32-,33-,34+,36-/m1/s1 |
| InChIKey | QYPKSCHJFLCMCK-YPXDVNNVSA-N |
| Molecular Weight | 595.821 g/mol |
| Nominal Mass | 595 u |
| SMILES | [C@]1(C\C=C/([C@]2(CC[C@@]3([C@](CC[C@]3([C@@]2(CC[C@@](C1)(OC(C=1C=CC(=CC1)N(=O)=O)=O)[H])[H])[H])([C@@](CCCC(C)C)(C)[H])[H])C)[H])C)(OC(C)=O)[H] |