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Popolohuanone

View entire compound with spectra: 1 MS (GC)

Popolohuanone
SpectraBase Compound ID ncKdODv1Tg
InChI InChI=1S/C42H57NO3/c1-26-11-9-13-36-39(26,5)19-17-28(3)41(36,7)24-30-21-32(15-16-35(30)45)43-34-23-33(44)22-31(38(34)46)25-42(8)29(4)18-20-40(6)27(2)12-10-14-37(40)42/h11-12,15-16,21-23,28-29,36-37,43,45H,9-10,13-14,17-20,24-25H2,1-8H3/t28-,29-,36-,37+,39-,40+,41+,42+/m1/s1
InChIKey ROZMQHNIWNVATE-JEXBZRRKSA-N
Mol Weight 623.9 g/mol
Molecular Formula C42H57NO3
Exact Mass 623.433845 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KF3ADd5bdiu
Name Popolohuanone
Alternate Name(s) 2-{[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-6-(3-{[(1S,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-4-hydroxyanilino)benzo-1,4-quinone
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C42H57NO3
InChI InChI=1S/C42H57NO3/c1-26-11-9-13-36-39(26,5)19-17-28(3)41(36,7)24-30-21-32(15-16-35(30)45)43-34-23-33(44)22-31(38(34)46)25-42(8)29(4)18-20-40(6)27(2)12-10-14-37(40)42/h11-12,15-16,21-23,28-29,36-37,43,45H,9-10,13-14,17-20,24-25H2,1-8H3/t28-,29-,36-,37+,39-,40+,41+,42+/m1/s1
InChIKey ROZMQHNIWNVATE-JEXBZRRKSA-N
Molecular Weight 623.922 g/mol
SMILES N(C=1C(C(C[C@@]2([C@@]3([C@@](C(C)=CCC3)(C)CC[C@]2(C)[H])[H])C)=CC(C1)=O)=O)c1ccc(c(c1)C[C@@]1([C@]2([C@](C(C)=CCC2)(C)CC[C@]1(C)[H])[H])C)O
SPLASH splash10-0002-9510000000-827d897aebcd764bb268
Source of Spectrum J-57-6607-8
Wiley ID 1411732