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(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R,3S)-1,3,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R,3S)-1,3,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SpectraBase Compound ID 2dzCRaLThx6
InChI InChI=1S/C28H48O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7,18-20,22-26,29H,8-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
InChIKey WBAMVVMXWWWSLU-ZRUUVFCLSA-N
Mol Weight 400.7 g/mol
Molecular Formula C28H48O
Exact Mass 400.370516 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5akL8vtD2l3
Name (3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(1R,3S)-1,3,5-trimethylhexyl]-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 400.370516165 u
Formula C28H48O
InChI InChI=1S/C28H48O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7,18-20,22-26,29H,8-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
InChIKey WBAMVVMXWWWSLU-ZRUUVFCLSA-N
Molecular Weight 400.691 g/mol
SMILES [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](O)(C4)[H])C)[H])(CC[C@@]1([C@@](C[C@](CC(C)C)(C)[H])(C)[H])[H])[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.905619