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(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-7-methoxy-10,13-dimethyl-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 FTIR, and 1 MS (GC)

(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SpectraBase Compound ID GDYfksh5gJj
InChI InChI=1S/C30H52O2/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-28-26(14-16-30(24,25)6)29(5)15-13-23(31)17-22(29)18-27(28)32-7/h18-21,23-28,31H,8-17H2,1-7H3/t20-,21-,23+,24-,25+,26+,27+,28+,29+,30-/m1/s1
InChIKey LJJLFLNKMQSUFO-XNXDZERNSA-N
Mol Weight 444.7 g/mol
Molecular Formula C30H52O2
Exact Mass 444.396731 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1QBLmkOYeL9
Name (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-dimethyl-hexyl]-7-methoxy-10,13-dimethyl-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 444.396730912 u
Formula C30H52O2
InChI InChI=1S/C30H52O2/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-28-26(14-16-30(24,25)6)29(5)15-13-23(31)17-22(29)18-27(28)32-7/h18-21,23-28,31H,8-17H2,1-7H3/t20-,21-,23+,24-,25+,26+,27+,28+,29+,30-/m1/s1
InChIKey LJJLFLNKMQSUFO-XNXDZERNSA-N
Molecular Weight 444.744 g/mol
SMILES [C@@]12([C@]([C@@]3([C@](C=C4[C@@]([C@]3(CC2)[H])(CC[C@](O)(C4)[H])C)(OC)[H])[H])(CC[C@@]1([C@@](CC[C@](C(C)C)(CC)[H])(C)[H])[H])[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.935534