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Acetic acid (3S,5S,8R,9S,10S,12R,13S,14S,16S,17S)-12-acetoxy-16-hydroxy-17-((S)-1-hydroxy-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester

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

Acetic acid (3S,5S,8R,9S,10S,12R,13S,14S,16S,17S)-12-acetoxy-16-hydroxy-17-((S)-1-hydroxy-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester
SpectraBase Compound ID ApCa76IvUF8
InChI InChI=1S/C25H40O6/c1-13(26)23-21(29)11-20-18-7-6-16-10-17(30-14(2)27)8-9-24(16,4)19(18)12-22(25(20,23)5)31-15(3)28/h13,16-23,26,29H,6-12H2,1-5H3/t13-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25+/m0/s1
InChIKey ITALOVUBFQFKRY-YXYYUFABSA-N
Mol Weight 436.6 g/mol
Molecular Formula C25H40O6
Exact Mass 436.282489 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6G22PU2cqGl
Name Acetic acid (3S,5S,8R,9S,10S,12R,13S,14S,16S,17S)-12-acetoxy-16-hydroxy-17-((S)-1-hydroxy-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[A]phenanthren-3-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 436.282489002 u
Formula C25H40O6
InChI InChI=1S/C25H40O6/c1-13(26)23-21(29)11-20-18-7-6-16-10-17(30-14(2)27)8-9-24(16,4)19(18)12-22(25(20,23)5)31-15(3)28/h13,16-23,26,29H,6-12H2,1-5H3/t13-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25+/m0/s1
InChIKey ITALOVUBFQFKRY-YXYYUFABSA-N
Molecular Weight 436.589 g/mol
SMILES C1[C@](OC(C)=O)(C[C@@]2(CC[C@@]3([C@@]([C@]2(C1)C)(C[C@@](OC(=O)C)([C@@]1(C)[C@@]3([H])C[C@](O)([C@@]1([C@@](O)(C)[H])[H])[H])[H])[H])[H])[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.862917