2-[[(4R)-1-oxo-4-[(3R,5R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonic acid

SpectraBase Compound ID	9NzUR87TwtS
InChI	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19?,20?,21-,22+,24?,25+,26-/m1/s1
InChIKey	WBWWGRHZICKQGZ-ZKUTWGMOSA-N Google Search
Mol Weight	515.7 g/mol
Molecular Formula	C26H45NO7S
Exact Mass	515.291674 g/mol

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SpectraBase Spectrum ID	JIub8OFofh3
Name	2-[[(4R)-1-oxo-4-[(3R,5R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonic acid
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C26H45NO7S
InChI	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19?,20?,21-,22+,24?,25+,26-/m1/s1
InChIKey	WBWWGRHZICKQGZ-ZKUTWGMOSA-N
Molecular Weight	515.706 g/mol
SMILES	O[C@]1(C[C@]2([C@@](C3C(C4[C@@]([C@@]([C@@](CCC(=O)NCCS(=O)(=O)O)(C)[H])(CC4)[H])([C@](C3)(O)[H])C)[C@@](C2)(O)[H])(CC1)C)[H])[H]
SPLASH	splash10-0udi-2093000000-72c5dadd425a7390c099
Source of Spectrum	BS-5-90-0
Synonyms	2-[[(4R)-4-[(3R,5R,7R,10S,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid 2-[[(4R)-4-[(3R,5R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Wiley ID	1401288