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(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

View entire compound with spectra: 1 MS (GC)

(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SpectraBase Compound ID GMRbChtsmDN
InChI InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1
InChIKey ITMUUFDDBRYVNJ-VOKXYEOFSA-N
Mol Weight 518.7 g/mol
Molecular Formula C30H46O7
Exact Mass 518.324354 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID B2lEN3IT7gs
Name (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CAS Registry Number 55903-92-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C30H46O7
InChI InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1
InChIKey ITMUUFDDBRYVNJ-VOKXYEOFSA-N
Molecular Weight 518.691 g/mol
SMILES OC(CCC([C@@]([C@@]1([C@@]2([C@@](C[C@]1(O)[H])([C@]1([C@@](C(C2)=O)([C@@]2(C[C@@](C(C(C2=CC1)(C)C)=O)(O)[H])[H])C)[H])C)C)[H])(O)C)=O)(C)C
SPLASH splash10-0006-9501100000-3a530b4ef89be139140e
Source of Spectrum KC-74-2556-21
Synonyms (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(1R)-1,5-dihydroxy-2-keto-1,5-dimethyl-hexyl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-quinone (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (2S,8S,9R,10R,13R,14S,16R,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-2,6-bis(oxidanyl)-3-oxidanylidene-heptan-2-yl]-2,16-bis(oxidanyl)-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione Cucurbitacin R Tetrahydrocucurbitacin I
Wiley ID 1401732