| SpectraBase Spectrum ID |
2ziImhW7y1D |
| Name |
[4as-(4A.alpha.,4B.beta.,8.alpha.,8A.alpha.,10A.beta.)]- and [4as-(4A.alpha.,4B.beta.,8A.alpha.,10A.beta.)]-8-butyl-1,2,3,4,4A,4B,8,8A,9,10,10A-dodecahydro-1,1,4A,7,8A-pentamethylphenanthrene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
316.313001288 u |
| Formula |
C23H40 |
| InChI |
InChI=1S/C23H40/c1-7-8-10-18-17(2)11-12-20-22(18,5)16-13-19-21(3,4)14-9-15-23(19,20)6/h11-12,17-20H,7-10,13-16H2,1-6H3/t17?,18-,19+,20+,22+,23+/m0/s1 |
| InChIKey |
MQXILYMYRQMXST-ZNNWMOTJSA-N |
| Molecular Weight |
316.573 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CCCC([C@]3(CC2)[H])(C)C)C)(C=CC([C@@]1(CCCC)[H])C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.865674 |
![[4aS-(4a.alpha.,4b.beta.,8.alpha.,8a.alpha.,10a.beta.)]- and [4aS-(4a.alpha.,4b.beta.,8a.alpha.,10a.beta.)]-8-butyl-1,2,3,4,4a,4b,8,8a,9,10,10a-dodecahydro-1,1,4a,7,8a-pentamethylphenanthrene](/api/spectrum/2ziImhW7y1D/structure.png?h=300&w=458 "[4aS-(4a.alpha.,4b.beta.,8.alpha.,8a.alpha.,10a.beta.)]- and [4aS-(4a.alpha.,4b.beta.,8a.alpha.,10a.beta.)]-8-butyl-1,2,3,4,4a,4b,8,8a,9,10,10a-dodecahydro-1,1,4a,7,8a-pentamethylphenanthrene")
