| SpectraBase Spectrum ID |
LSzs0MmNLJm |
| Name |
(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-[(1R)-1-methyl-4-(1-piperidyl)butyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthren-3-ol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
429.397065265 u |
| Formula |
C29H51NO |
| InChI |
InChI=1S/C29H51NO/c1-21(8-7-19-30-17-5-4-6-18-30)25-11-12-26-24-10-9-22-20-23(31)13-15-28(22,2)27(24)14-16-29(25,26)3/h21-27,31H,4-20H2,1-3H3/t21-,22-,23-,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey |
MRIWVICJKBPGQC-OWDZWQNUSA-N |
| Molecular Weight |
429.733 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(CC2)[H])(CC[C@@](O)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](CCCN1CCCCC1)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.912971 |
![(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-methyl-4-(1-piperidyl)butyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](/api/spectrum/LSzs0MmNLJm/structure.png?h=300&w=458 "(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-methyl-4-(1-piperidyl)butyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
