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(3S,4S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
SpectraBase Compound ID HeCqtFj9cZy
InChI InChI=1S/C28H48O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-25,29H,6-16H2,1-5H3,(H,30,31)/t18-,19+,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1
InChIKey RMDRSPVZJRHPQT-VCYBREFZSA-N
Mol Weight 432.7 g/mol
Molecular Formula C28H48O3
Exact Mass 432.360345 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID J9mwk9pE59F
Name (3S,4S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H48O3
InChI InChI=1S/C28H48O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-25,29H,6-16H2,1-5H3,(H,30,31)/t18-,19+,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1
InChIKey RMDRSPVZJRHPQT-VCYBREFZSA-N
Molecular Weight 432.689 g/mol
SMILES OC([C@]1([C@]2([C@](CC[C@@]1(O)[H])([C@]1(CC[C@@]3([C@](CC[C@]3([C@@]1(CC2)[H])[H])([C@@](CCCC(C)C)(C)[H])[H])C)[H])C)[H])[H])=O
SPLASH splash10-003r-0090800000-f3ae8906f649bf523cbb
Source of Spectrum K1-0-3700-19
Synonyms (3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (3S,4S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
Wiley ID 1589266