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(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester

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

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester
SpectraBase Compound ID IV9unjCEIIa
InChI InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h9,15-19,21-22,26-27H,5-8,10-14H2,1-4H3/t15-,16-,17-,18+,19-,21+,22+,24+,25-/m1/s1
InChIKey VKKPCYJAOILNFB-PEYJOQABSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3rboafGcO53
Name (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[A]phenanthren-17-yl]pentanoic acid methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h9,15-19,21-22,26-27H,5-8,10-14H2,1-4H3/t15-,16-,17-,18+,19-,21+,22+,24+,25-/m1/s1
InChIKey VKKPCYJAOILNFB-PEYJOQABSA-N
Molecular Weight 404.591 g/mol
SMILES C=12[C@]([C@@](O)(C[C@]3([C@]2(CC[C@@]2(C[C@](O)(CC[C@]32C)[H])[H])[H])[H])[H])([C@@]([C@@](CCC(=O)OC)(C)[H])(CC1)[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.939965