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NUMERSTEROL-A

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NUMERSTEROL-A
SpectraBase Compound ID C99xErHOB74
InChI InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKey CXPIFTPKWGXGCI-YMLDZVRYSA-N
Mol Weight 448.7 g/mol
Molecular Formula C28H48O4
Exact Mass 448.35526 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JtbxyGNzYd4
Name (1S,3S,5R,6R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methyleneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
Alternate Name(s) (1S,3S,5R,6R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol (1S,3S,5R,6R,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol (1S,3S,5R,6R,8S,9S,10S,13R,14S,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
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Formula C28H48O4
InChI InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKey CXPIFTPKWGXGCI-YMLDZVRYSA-N
Molecular Weight 448.688 g/mol
SMILES O[C@]1([C@@]2([C@]([C@](C[C@@](C2)(O)[H])(O)[H])([C@@]2([C@@](C1)([C@@]1(CC[C@@]([C@]1(CC2)C)([C@@](CCC(=C)C(C)C)(C)[H])[H])[H])[H])[H])C)O)[H]
SPLASH splash10-0592-5049500000-18e0caa3b18818e6be05
Source of Spectrum X2-52-937-1
Wiley ID 1603109