| SpectraBase Compound ID | HBBP5eja0jt |
|---|---|
| InChI | InChI=1S/C29H45N3O2/c1-28-18-16-26(33)31(3)24(28)13-11-21-22-12-14-25(29(22,2)17-15-23(21)28)32(20-9-10-20)27(34)30-19-7-5-4-6-8-19/h16,18-25H,4-15,17H2,1-3H3,(H,30,34)/t21?,22?,23?,24?,25-,28+,29-/m0/s1 |
| InChIKey | ULDIPYRHXLQJBC-LAAGAVEBSA-N |
| Mol Weight | 467.7 g/mol |
| Molecular Formula | C29H45N3O2 |
| Exact Mass | 467.351178 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8eUxRggeUhC |
|---|---|
| Name | 17.beta.-(Ureylene-N-cyclopropyl-N'-cyclohexyl)-4-methyl-4-aza-5.alpha.-androst-1-en-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 467.351177699 u |
| Formula | C29H45N3O2 |
| InChI | InChI=1S/C29H45N3O2/c1-28-18-16-26(33)31(3)24(28)13-11-21-22-12-14-25(29(22,2)17-15-23(21)28)32(20-9-10-20)27(34)30-19-7-5-4-6-8-19/h16,18-25H,4-15,17H2,1-3H3,(H,30,34)/t21?,22?,23?,24?,25-,28+,29-/m0/s1 |
| InChIKey | ULDIPYRHXLQJBC-LAAGAVEBSA-N |
| Molecular Weight | 467.698 g/mol |
| SMILES | [C@@]12(C(N(C(=O)C=C2)C)CCC2C3CC[C@@]([C@]3(CCC12)C)(N(C(NC1CCCCC1)=O)C1CC1)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.888355 |