| SpectraBase Spectrum ID |
1bQfsgYtIr3 |
| Name |
(3S,7R,8S,9S,10R,13R,14S,17R)-7-(2-Aminoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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/c1-19(2)7-6-8-20(3)24-9-10-25-27-21(13-16-30)17-22-18-23(31)11-14-28(22,4)26(27)12-15-29(24,25)5/h17,19-21,23-27,31H,6-16,18,30H2,1-5H3/t20-,21+,23+,24-,25+,26+,27+,28+,29-/m1/s1 |
| InChIKey |
HEPZLCMFPVAYCM-STIDJNKJSA-N |
| Molecular Weight |
429.733 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3([C@](C=C4[C@@]([C@]3(CC2)[H])(CC[C@](O)(C4)[H])C)(CCN)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.890343 |
![(3S,7R,8S,9S,10R,13R,14S,17R)-7-(2-aminoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](/api/spectrum/1bQfsgYtIr3/structure.png?h=300&w=458 "(3S,7R,8S,9S,10R,13R,14S,17R)-7-(2-aminoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
