Propyl 3.alpha.-acetoxy-7.alpha.,12.alpha.-dihydroxy-5.beta.-cholanate

SpectraBase Compound ID	83VdEoOL3iB
InChI	InChI=1S/C29H48O6/c1-6-13-34-26(33)10-7-17(2)21-8-9-22-27-23(16-25(32)29(21,22)5)28(4)12-11-20(35-18(3)30)14-19(28)15-24(27)31/h17,19-25,27,31-32H,6-16H2,1-5H3/t17-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
InChIKey	RCYOZJUZIXRCKQ-NFEPSQGPSA-N Google Search
Mol Weight	492.7 g/mol
Molecular Formula	C29H48O6
Exact Mass	492.345089 g/mol

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SpectraBase Spectrum ID	CDh0jCQanVd
Name	Propyl 3.alpha.-acetoxy-7.alpha.,12.alpha.-dihydroxy-5.beta.-cholanate
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C29H48O6
InChI	InChI=1S/C29H48O6/c1-6-13-34-26(33)10-7-17(2)21-8-9-22-27-23(16-25(32)29(21,22)5)28(4)12-11-20(35-18(3)30)14-19(28)15-24(27)31/h17,19-25,27,31-32H,6-16H2,1-5H3/t17-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
InChIKey	RCYOZJUZIXRCKQ-NFEPSQGPSA-N
Molecular Weight	492.697 g/mol
SMILES	O[C@@]1([C@]2([C@]([C@@]3([C@@](C[C@]4([C@@]([C@]3(C1)[H])(CC[C@](C4)(OC(=O)C)[H])C)[H])(O)[H])[H])(CC[C@@]2([C@@](CCC(=O)OCCC)(C)[H])[H])[H])C)[H]
SPLASH	splash10-0002-0009500000-9cbd90432275de33392f
Source of Spectrum	G-61-1075-2
Synonyms	(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid propyl ester Propyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate Propyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetoxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate Propyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Wiley ID	749153