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(10R,13S)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

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

(10R,13S)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SpectraBase Compound ID EgTNeRCRAnp
InChI InChI=1S/C22H32O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h4,15-19H,5-12H2,1-3H3,(H,24,25)/t15?,16?,17?,18?,19?,21-,22-/m0/s1
InChIKey WVHKCBDRQIXZLC-XEYOUOGVSA-N
Mol Weight 360.5 g/mol
Molecular Formula C22H32O4
Exact Mass 360.23006 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 73onNAbop4j
Name (10R,13S)-3-Acetoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthrene-17-carboxylic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 360.230059506 u
Formula C22H32O4
InChI InChI=1S/C22H32O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h4,15-19H,5-12H2,1-3H3,(H,24,25)/t15?,16?,17?,18?,19?,21-,22-/m0/s1
InChIKey WVHKCBDRQIXZLC-XEYOUOGVSA-N
Molecular Weight 360.494 g/mol
SMILES [C@@]12(C(C3CC=C4[C@@](C3CC2)(CCC(OC(=O)C)C4)C)CCC1C(=O)O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.959732