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p-Benzoyl-o-((17.beta.-acetylandrosta-3,5-dien-3-yl)ethynyl)phenol
SpectraBase Compound ID Bc3wOV1xy1u
InChI InChI=1S/C36H38O3/c1-23(37)30-14-15-31-29-13-12-28-21-24(17-19-35(28,2)32(29)18-20-36(30,31)3)9-10-26-22-27(11-16-33(26)38)34(39)25-7-5-4-6-8-25/h4-8,11-12,16,21-22,29-32,38H,13-15,17-20H2,1-3H3/t29?,30-,31?,32?,35+,36-/m1/s1
InChIKey MVAOYGUYJQQRMV-DFBACRKASA-N
Mol Weight 518.7 g/mol
Molecular Formula C36H38O3
Exact Mass 518.282095 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3pobvAGrvfA
Name p-Benzoyl-o-((17.beta.-acetylandrosta-3,5-dien-3-yl)ethynyl)phenol
Alternate Name(s) {4-hydroxy-3-[(20-oxopregna-3,5-dien-3-yl)ethynyl]phenyl}(phenyl)methanone
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C36H38O3
InChI InChI=1S/C36H38O3/c1-23(37)30-14-15-31-29-13-12-28-21-24(17-19-35(28,2)32(29)18-20-36(30,31)3)9-10-26-22-27(11-16-33(26)38)34(39)25-7-5-4-6-8-25/h4-8,11-12,16,21-22,29-32,38H,13-15,17-20H2,1-3H3/t29?,30-,31?,32?,35+,36-/m1/s1
InChIKey MVAOYGUYJQQRMV-DFBACRKASA-N
Molecular Weight 518.697 g/mol
SMILES Oc1c(C#CC=2CC[C@@]3(C4CC[C@]5(C(C4CC=C3C2)CC[C@@]5(C(=O)C)[H])C)C)cc(C(=O)c2ccccc2)cc1
SPLASH splash10-0a4i-0900020000-349bc010b596d7310d5d
Source of Spectrum J-61-9286-9
Wiley ID 1401800