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

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

(3R,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3,4,4,10,13-pentamethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SpectraBase Compound ID Fc60wtA6gI5
InChI InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)23-13-14-24-22-12-15-26-27(4,5)30(8,31)19-18-29(26,7)25(22)16-17-28(23,24)6/h12,15,20-26,31H,9-11,13-14,16-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1
InChIKey QCBWIHOFTMICKK-WPGLVXBBSA-N
Mol Weight 428.7 g/mol
Molecular Formula C30H52O
Exact Mass 428.401816 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7hwq1Lb91iG
Name (3R,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-3,4,4,10,13-pentamethyl-2,5,8,9,11,12,14,15,16,17-decahydro-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 428.401816293 u
Formula C30H52O
InChI InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)23-13-14-24-22-12-15-26-27(4,5)30(8,31)19-18-29(26,7)25(22)16-17-28(23,24)6/h12,15,20-26,31H,9-11,13-14,16-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1
InChIKey QCBWIHOFTMICKK-WPGLVXBBSA-N
Molecular Weight 428.745 g/mol
SMILES [C@@]12([C@](C(C)(C)[C@@](CC2)(O)C)(C=C[C@]2([C@@]3(CC[C@@]([C@]3(CC[C@]12[H])C)([C@@](CCCC(C)C)(C)[H])[H])[H])[H])[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.942684