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(3R,3aR,5aS,9S,11aS,13aS,13bR)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

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

(3R,3aR,5aS,9S,11aS,13aS,13bR)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
SpectraBase Compound ID ApFsgzxTM4y
InChI InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h19-20,23-25,31H,9-18H2,1-8H3/t20-,23?,24-,25+,27-,28-,29-,30+/m1/s1
InChIKey LUZUHPHTXSGDDD-SZMLYVOHSA-N
Mol Weight 426.7 g/mol
Molecular Formula C30H50O
Exact Mass 426.386166 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Iw6Q1UYiLAZ
Name (3R,3ar,5as,9S,11As,13AS,13BR)-3-isopropyl-3A,5A,8,8,11A,13A-hexamethyl-1,2,3,4,5,6,7,7A,9,10,11,12,13,13B-tetradecahydrocyclopenta[A]chrysen-9-ol
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 426.386166229 u
Formula C30H50O
InChI InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h19-20,23-25,31H,9-18H2,1-8H3/t20-,23?,24-,25+,27-,28-,29-,30+/m1/s1
InChIKey LUZUHPHTXSGDDD-SZMLYVOHSA-N
Molecular Weight 426.729 g/mol
SMILES [C@@]12(C3=C([C@]4(CC[C@@](C(C4CC3)(C)C)(O)[H])C)CC[C@]2([C@@]2(CC[C@@]([C@]2(CC1)C)(C(C)C)[H])[H])C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.932052