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3,3-[2.2-Dimethyl-1,3-propanediylbis(oxy)]-9,11.alpha.-dihydroxy-5-hydroxy-6'-methoxy-4'-H-naphth[3',2'-1':10,9,11]-5-.alpha.,14.beta.-estra-9(11),15-dien-17-one

View entire compound with spectra: 1 MS (GC)

3,3-[2.2-Dimethyl-1,3-propanediylbis(oxy)]-9,11.alpha.-dihydroxy-5-hydroxy-6'-methoxy-4'-H-naphth[3',2'-1':10,9,11]-5-.alpha.,14.beta.-estra-9(11),15-dien-17-one
SpectraBase Compound ID 6KL5ZfeY87J
InChI InChI=1S/C31H40O5/c1-27(2)17-35-31(36-18-27)12-11-29-14-19-13-20(34-4)5-6-21(19)23-15-28(3)24(7-8-25(28)32)22(26(23)29)9-10-30(29,33)16-31/h5-8,13,22-24,26,33H,9-12,14-18H2,1-4H3/t22?,23-,24-,26?,28+,29+,30-/m1/s1
InChIKey WJFKZTFBJNCWRK-FLZOKNKRSA-N
Mol Weight 492.7 g/mol
Molecular Formula C31H40O5
Exact Mass 492.287574 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1SdWViueKPy
Name 3,3-[2.2-Dimethyl-1,3-propanediylbis(oxy)]-9,11.alpha.-dihydroxy-5-hydroxy-6'-methoxy-4'-H-naphth[3',2'-1':10,9,11]-5-.alpha.,14.beta.-estra-9(11),15-dien-17-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H40O5
InChI InChI=1S/C31H40O5/c1-27(2)17-35-31(36-18-27)12-11-29-14-19-13-20(34-4)5-6-21(19)23-15-28(3)24(7-8-25(28)32)22(26(23)29)9-10-30(29,33)16-31/h5-8,13,22-24,26,33H,9-12,14-18H2,1-4H3/t22?,23-,24-,26?,28+,29+,30-/m1/s1
InChIKey WJFKZTFBJNCWRK-FLZOKNKRSA-N
Molecular Weight 492.656 g/mol
SMILES O[C@]12[C@@]3(C4[C@](C[C@]5([C@@](C4CC1)(C=CC5=O)[H])C)(c1c(C3)cc(cc1)OC)[H])CCC1(OCC(CO1)(C)C)C2
SPLASH splash10-0006-2900400000-7fc23e0b9785fde0b926
Source of Spectrum F-51-5569-8
Wiley ID 791921