(1S,3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-hept-4-yn-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

SpectraBase Compound ID	HLkFZ9N7CZg
InChI	InChI=1S/C27H42O3/c1-17(7-6-13-25(2,3)30)21-10-11-22-20-9-8-18-15-19(28)16-24(29)27(18,5)23(20)12-14-26(21,22)4/h8,17,19-24,28-30H,7,9-12,14-16H2,1-5H3/t17-,19-,20+,21-,22+,23+,24+,26-,27+/m1/s1
InChIKey	SAQFWLQMCBTJEQ-FDRPCONVSA-N Google Search
Mol Weight	414.6 g/mol
Molecular Formula	C27H42O3
Exact Mass	414.313395 g/mol

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SpectraBase Spectrum ID	BJ2B0xUqYcm
Name	(1S,3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-hept-4-yn-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CAS Registry Number	80164-11-0
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C27H42O3
InChI	InChI=1S/C27H42O3/c1-17(7-6-13-25(2,3)30)21-10-11-22-20-9-8-18-15-19(28)16-24(29)27(18,5)23(20)12-14-26(21,22)4/h8,17,19-24,28-30H,7,9-12,14-16H2,1-5H3/t17-,19-,20+,21-,22+,23+,24+,26-,27+/m1/s1
InChIKey	SAQFWLQMCBTJEQ-FDRPCONVSA-N
Molecular Weight	414.630 g/mol
SMILES	OC(C#CC[C@]([C@]1(CC[C@]2([C@@]3(CC=C4[C@]([C@](C[C@@](C4)(O)[H])(O)[H])([C@]3(CC[C@]12C)[H])C)[H])[H])[H])(C)[H])(C)C
SPLASH	splash10-0a4i-9707000000-9858941b18ab6a98dabd
Source of Spectrum	H-65-1516-0
Synonyms	(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-hex-3-ynyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
Wiley ID	1375707