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(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methyl-5-methylidene-2-oxidanyl-heptan-2-yl]-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

View entire compound with spectra: 1 MS (GC)

(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methyl-5-methylidene-2-oxidanyl-heptan-2-yl]-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SpectraBase Compound ID Elqv3TwrHBp
InChI InChI=1S/C28H44O3/c1-17(2)18(3)9-14-28(6,31)25-24(30)16-23-21-8-7-19-15-20(29)10-12-26(19,4)22(21)11-13-27(23,25)5/h7,17,20-23,25,29,31H,3,8-16H2,1-2,4-6H3/t20-,21+,22-,23-,25-,26-,27-,28-/m0/s1
InChIKey NPINYZPYWQAICW-FGCNSJRGSA-N
Mol Weight 428.7 g/mol
Molecular Formula C28H44O3
Exact Mass 428.329045 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3T7dq2MWM3T
Name (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methyl-5-methylidene-2-oxidanyl-heptan-2-yl]-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H44O3
InChI InChI=1S/C28H44O3/c1-17(2)18(3)9-14-28(6,31)25-24(30)16-23-21-8-7-19-15-20(29)10-12-26(19,4)22(21)11-13-27(23,25)5/h7,17,20-23,25,29,31H,3,8-16H2,1-2,4-6H3/t20-,21+,22-,23-,25-,26-,27-,28-/m0/s1
InChIKey NPINYZPYWQAICW-FGCNSJRGSA-N
Molecular Weight 428.657 g/mol
SMILES O[C@]1(CC[C@]2(C(=CC[C@]3([C@]4([C@@]([C@@]([C@](CCC(=C)C(C)C)(O)C)(C(C4)=O)[H])(CC[C@]23[H])C)[H])[H])C1)C)[H]
SPLASH splash10-0ab9-8593200000-6fec8eb3cd597173c9ae
Source of Spectrum B-51-1163-7
Synonyms (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxy-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-17-[(1S)-1-hydroxy-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxy-6-methyl-5-methyleneheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Wiley ID 746044