| SpectraBase Spectrum ID |
BU40RhVD33F |
| Name |
1H-Cyclopenta[5,6]naphth[2,1-C]oxepin, A-homo-4-oxacholest-5-ene-3,7-dione deriv. |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
414.313395209 u |
| Formula |
C27H42O3 |
| InChI |
InChI=1S/C27H42O3/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/h15,17-18,20-22,25H,6-14,16H2,1-5H3/t18-,20-,21+,22+,25+,26+,27-/m1/s1 |
| InChIKey |
CCGHMTPPDCVYSI-COOYIMFRSA-N |
| Molecular Weight |
414.630 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(C(C=C4[C@@]([C@]3(CC2)[H])(CCC(=O)OC4)C)=O)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.97625 |
![1H-Cyclopenta[5,6]naphth[2,1-c]oxepin, A-homo-4-oxacholest-5-ene-3,7-dione deriv.](/api/spectrum/BU40RhVD33F/structure.png?h=300&w=458 "1H-Cyclopenta[5,6]naphth[2,1-c]oxepin, A-homo-4-oxacholest-5-ene-3,7-dione deriv.")
