![1H-Cyclopenta[5,6]naphth[2,1-c]oxepin, A-homo-4-oxacholest-5-ene-3,7-diol deriv.](/api/spectrum/CXj0ucLW8wn/structure.png?h=300&w=458 "1H-Cyclopenta[5,6]naphth[2,1-c]oxepin, A-homo-4-oxacholest-5-ene-3,7-diol deriv.")
| SpectraBase Compound ID | 4wenlzZb8b0 |
|---|---|
| InChI | InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)20-9-10-21-25-22(11-13-27(20,21)5)26(4)14-12-24(29)30-16-19(26)15-23(25)28/h15,17-18,20-25,28-29H,6-14,16H2,1-5H3/t18-,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1 |
| InChIKey | HVEISQBNNIKICS-QHDXZFEXSA-N |
| Mol Weight | 418.7 g/mol |
| Molecular Formula | C27H46O3 |
| Exact Mass | 418.344695 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CXj0ucLW8wn |
|---|---|
| Name | 1H-Cyclopenta[5,6]naphth[2,1-C]oxepin, A-homo-4-oxacholest-5-ene-3,7-diol deriv. |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.344695338 u |
| Formula | C27H46O3 |
| InChI | InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)20-9-10-21-25-22(11-13-27(20,21)5)26(4)14-12-24(29)30-16-19(26)15-23(25)28/h15,17-18,20-25,28-29H,6-14,16H2,1-5H3/t18-,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1 |
| InChIKey | HVEISQBNNIKICS-QHDXZFEXSA-N |
| Molecular Weight | 418.662 g/mol |
| SMILES | [C@@]12([C@]([C@@]3([C@@](C=C4[C@@]([C@]3(CC2)[H])(CC[C@](O)(OC4)[H])C)(O)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.925413 |