![L-2-[(Benzyloxycarbonyl)amino]-4-(3-.beta.-acetyloxyepiandrost-16-en-17-yl)but-3-enoic acid](/api/spectrum/Jiu3XfosY6v/structure.png?h=300&w=458 "L-2-[(Benzyloxycarbonyl)amino]-4-(3-.beta.-acetyloxyepiandrost-16-en-17-yl)but-3-enoic acid")
| SpectraBase Compound ID | H4yfom6qgrP |
|---|---|
| InChI | InChI=1S/C33H43NO6/c1-21(35)40-29-18-24-12-14-25-26-15-13-23(10-7-11-30(36)37)32(26,2)17-16-27(25)33(24,3)19-28(29)34-31(38)39-20-22-8-5-4-6-9-22/h4-10,13,24-29H,11-12,14-20H2,1-3H3,(H,34,38)(H,36,37)/b10-7+/t24?,25-,26-,27-,28?,29+,32+,33-/m0/s1 |
| InChIKey | JARRLDPHLBGUMO-JORLBOQUSA-N |
| Mol Weight | 549.7 g/mol |
| Molecular Formula | C33H43NO6 |
| Exact Mass | 549.309038 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | Jiu3XfosY6v |
|---|---|
| Name | L-2-[(Benzyloxycarbonyl)amino]-4-(3-.beta.-acetyloxyepiandrost-16-en-17-yl)but-3-enoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 549.309038103 u |
| Formula | C33H43NO6 |
| InChI | InChI=1S/C33H43NO6/c1-21(35)40-29-18-24-12-14-25-26-15-13-23(10-7-11-30(36)37)32(26,2)17-16-27(25)33(24,3)19-28(29)34-31(38)39-20-22-8-5-4-6-9-22/h4-10,13,24-29H,11-12,14-20H2,1-3H3,(H,34,38)(H,36,37)/b10-7+/t24?,25-,26-,27-,28?,29+,32+,33-/m0/s1 |
| InChIKey | JARRLDPHLBGUMO-JORLBOQUSA-N |
| Molecular Weight | 549.708 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CC=C([C@]4(CC3)C)\C=C\CC(=O)O)[H])([H])CCC2C[C@@](OC(=O)C)(C(C1)NC(=O)OCC1=CC=CC=C1)[H])[H])C |