3-((3R,3aR,5aS,6R,7S,9aS,9bR)-3-Acetyl-3a,6,7,9a-tetramethyl-dodecahydro-cyclopenta[a]naphthalen-6-ylmethyl)-4-hydroxy-benzoic acid

SpectraBase Compound ID	B1tViTqgFlx
InChI	InChI=1S/C27H38O4/c1-16-10-12-26(4)22-9-7-20(17(2)28)25(22,3)13-11-23(26)27(16,5)15-19-14-18(24(30)31)6-8-21(19)29/h6,8,14,16,20,22-23,29H,7,9-13,15H2,1-5H3,(H,30,31)/t16-,20-,22-,23+,25-,26+,27+/m0/s1
InChIKey	PCLWWUDFTVTRTJ-ZMXZIUDJSA-N Google Search
Mol Weight	426.6 g/mol
Molecular Formula	C27H38O4
Exact Mass	426.27701 g/mol

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SpectraBase Spectrum ID	FUN7vlvzhvl
Name	3-((3R,3aR,5aS,6R,7S,9aS,9bR)-3-Acetyl-3a,6,7,9a-tetramethyl-dodecahydro-cyclopenta[a]naphthalen-6-ylmethyl)-4-hydroxy-benzoic acid
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C27H38O4
InChI	InChI=1S/C27H38O4/c1-16-10-12-26(4)22-9-7-20(17(2)28)25(22,3)13-11-23(26)27(16,5)15-19-14-18(24(30)31)6-8-21(19)29/h6,8,14,16,20,22-23,29H,7,9-13,15H2,1-5H3,(H,30,31)/t16-,20-,22-,23+,25-,26+,27+/m0/s1
InChIKey	PCLWWUDFTVTRTJ-ZMXZIUDJSA-N
Molecular Weight	426.597 g/mol
SMILES	OC(c1cc(c(cc1)O)C[C@]1([C@]2([C@@]([C@@]3([C@@]([C@](C(=O)C)(CC3)[H])(C)CC2)[H])(CC[C@@]1(C)[H])C)[H])C)=O
SPLASH	splash10-0a6r-0960000000-61f9a9a42607f5f61090
Source of Spectrum	G4-63-343-5
Synonyms	3-{[(3R,3aR,5aS,6R,7S,9aS,9bR)-3-acetyl-3a,6,7,9a-tetramethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoic acid 5-[5'-(Hydroxycarbonyl)-2'-hydroxybenzyl]-11-acetyl-2,5,6,8a-tetramethyldodecahydrocyclopenta[a]naphthalene Comnostin E 3-[[(3R,3aR,5aS,6R,7S,9aS,9bR)-3-acetyl-3a,6,7,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-hydroxybenzoic acid 3-[[(3R,3aR,5aS,6R,7S,9aS,9bR)-3-acetyl-3a,6,7,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-hydroxy-benzoic acid 3-[[(3R,3aR,5aS,6R,7S,9aS,9bR)-3-ethanoyl-3a,6,7,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-oxidanyl-benzoic acid
Wiley ID	1608244