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Benzoic acid, 10,13-dimethyl-17-(1-methylpent-4-ynyl)-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl ester

View entire compound with spectra: 1 NMR, and 3 MS (GC)

Benzoic acid, 10,13-dimethyl-17-(1-methylpent-4-ynyl)-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl ester
SpectraBase Compound ID GfWedkfWlz3
InChI InChI=1S/C32H40O2/c1-5-6-10-22(2)27-15-16-28-26-14-13-24-21-25(34-30(33)23-11-8-7-9-12-23)17-19-31(24,3)29(26)18-20-32(27,28)4/h1,7-9,11-14,22,25,27-29H,6,10,15-21H2,2-4H3
InChIKey ITQRXDISJMFCRS-UHFFFAOYSA-N
Mol Weight 456.7 g/mol
Molecular Formula C32H40O2
Exact Mass 456.302831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8CsCiqZkuRx
Name Androsta-5,7-dien-3-ol, 17-(1-methylpent-4-ynyl)-, benzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 456.302830526 u
Formula C32H40O2
InChI InChI=1S/C32H40O2/c1-5-6-10-22(2)27-15-16-28-26-14-13-24-21-25(34-30(33)23-11-8-7-9-12-23)17-19-31(24,3)29(26)18-20-32(27,28)4/h1,7-9,11-14,22,25,27-29H,6,10,15-21H2,2-4H3
InChIKey ITQRXDISJMFCRS-UHFFFAOYSA-N
Molecular Weight 456.670 g/mol
SMILES C1=CC(C(OC2CC3=CC=C4[C@@]5(CCC([C@@]5(C)CC[C@@]4([C@@]3(C)CC2)[H])C(CCC#C)C)[H])=O)=CC=C1