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(2S,3S,4aS,4bR,8S,10aR,10bS,12aS)-3-chloranyl-2,10a,12a-trimethyl-2,8-bis(oxidanyl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydrochrysen-1-one

View entire compound with spectra: 1 MS (GC)

(2S,3S,4aS,4bR,8S,10aR,10bS,12aS)-3-chloranyl-2,10a,12a-trimethyl-2,8-bis(oxidanyl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydrochrysen-1-one
SpectraBase Compound ID 6tqZgAetY5s
InChI InChI=1S/C21H31ClO3/c1-19-8-6-13(23)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(22)21(3,25)18(20)24/h4,13-17,23,25H,5-11H2,1-3H3/t13-,14+,15-,16-,17-,19-,20-,21+/m0/s1
InChIKey ATLKYGGCTVRMPV-MMIDEKFVSA-N
Mol Weight 366.93 g/mol
Molecular Formula C21H31ClO3
Exact Mass 366.196173 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 51nAajoTOvW
Name (2S,3S,4aS,4bR,8S,10aR,10bS,12aS)-3-chloranyl-2,10a,12a-trimethyl-2,8-bis(oxidanyl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydrochrysen-1-one
Alternate Name(s) (2S,3S,4aS,4bR,8S,10aR,10bS,12aS)-3-chloro-2,8-dihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydrochrysen-1-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H31ClO3
InChI InChI=1S/C21H31ClO3/c1-19-8-6-13(23)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(22)21(3,25)18(20)24/h4,13-17,23,25H,5-11H2,1-3H3/t13-,14+,15-,16-,17-,19-,20-,21+/m0/s1
InChIKey ATLKYGGCTVRMPV-MMIDEKFVSA-N
Molecular Weight 366.929 g/mol
SMILES O[C@]1(CC[C@]2(C(=CC[C@]3([C@]4([C@@](C([C@@]([C@](C4)(Cl)[H])(O)C)=O)(CC[C@]23[H])C)[H])[H])C1)C)[H]
SPLASH splash10-001i-0009000000-710037ecc9827ceadba1
Source of Spectrum KC-57-7203-3
Wiley ID 1625395