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(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethyl-hexyl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

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

(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethyl-hexyl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
SpectraBase Compound ID 5EpCJfRc5N6
InChI InChI=1S/C29H50O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-25,30,32H,7-17H2,1-6H3/t19-,20+,21+,22+,23-,24+,25+,27-,28-,29+/m1/s1
InChIKey PMNNRRLMGLZYLF-DYWRDPKLSA-N
Mol Weight 446.7 g/mol
Molecular Formula C29H50O3
Exact Mass 446.375995 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JxdQ6awKigM
Name (3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-Ethyl-1,5-dimethyl-hexyl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthren-6-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.375995467 u
Formula C29H50O3
InChI InChI=1S/C29H50O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-25,30,32H,7-17H2,1-6H3/t19-,20+,21+,22+,23-,24+,25+,27-,28-,29+/m1/s1
InChIKey PMNNRRLMGLZYLF-DYWRDPKLSA-N
Molecular Weight 446.716 g/mol
SMILES [C@]12([C@@]([C@]3(CC[C@]4([C@]([C@@]3(CC2=O)[H])(CC[C@@]4([C@@](CC[C@@](C(C)C)(CC)[H])(C)[H])[H])[H])C)[H])(CC[C@@](C1)(O)[H])C)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.855499