AG00EK32

56786-63-1 | (3beta,5alpha,25R)-3,5-Dihydroxyspirostan-6-one

AG00EK32

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CAS Number	56786-63-1
Catalog Number	AG00EK32(AGN-PC-0OCFR9)
Chemical Name	(3beta,5alpha,25R)-3,5-Dihydroxyspirostan-6-one
IUPAC Name	(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-16,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
InChI	InChI=1S/C27H42O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-11-22(29)26(30)13-17(28)6-9-25(26,4)19(18)7-8-24(20,23)3/h15-21,23,28,30H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21+,23+,24+,25-,26+,27-/m1/s1
InChI Key	HCRGPOQBVFMZFY-PPCFKNSFSA-N
MDL Number	MFCD00273330
Molecular Formula	C27H42O5
Molecular Weight	446.6194
SMILES	O[C@@H]1C[C@@]2(C(C[C@H]3[C@@H]4C[C@H]5[C@H]([C@H](C)[C@]6(O5)CC[C@@H](C)CO6)[C@]4(CC[C@@H]3[C@]2(CC1)C)C)=O)O
UNII	844KE20WT5
Synonyms	56786-63-1, 5alpha-Hydroxy laxogenin, UNII-844KE20WT5, 844KE20WT5, 25R,5alpha-Spirostan-3beta,5-diol-6-one, (2AR,2'R,4S,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-2a,4-dihydroxy-5',6a,8a,9-tetramethylicosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-2(11aH)-one, 5a-hydroxy Laxogenin, Biobras 16, Irgalite Yellow wgp, Spirostan-6-one, 3,5-dihydroxy-, (3b,5a,25R)-, Brassinosteroid BB 16, Di-31, SCHEMBL6820093, EX-A731, MFCD00273330, ZINC140668910, DS-12379, (25R)-3beta,5alpha-Dihydroxyspirostan-6-one, (25R)-3beta,5alpha-Dihydroxyspirostane-6-one, Spirostan-6-ne, 3,5-ihydroxy-, (3,5,25R)-, Spirostan-6-one, 3,5-dihydroxy-, (3beta,5alpha,25R)-, (2AR,2'R,4S,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-2a,4-dihydroxy-5',6a,8a,9-tetramethylicosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]fura, BB-16,

Complexity	814
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	12
Defined Bond Stereocenter Count	0
Exact Mass	446.303g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	446.628g/mol
Monoisotopic Mass	446.303g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	76A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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