AG00I4ED

22338-71-2 | Olean-12-en-28-oic acid, 2,3,16,23-tetrahydroxy-, (2b,3b,4a,16a)-

AG00I4ED

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CAS Number	22338-71-2
Catalog Number	AG00I4ED(AGN-PC-0QYXQO)
Chemical Name	Olean-12-en-28-oic acid, 2,3,16,23-tetrahydroxy-, (2b,3b,4a,16a)-
IUPAC Name	(4aR,5R,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
InChI	InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20?,21-,22-,23+,26+,27+,28-,29-,30-/m1/s1
InChI Key	KGGGRGBDMBZXKF-KZMOAHQXSA-N
MDL Number	MFCD12911690
Molecular Formula	C30H48O6
Molecular Weight	504.6985
SMILES	O[C@H]1[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@]5(C(O)=O)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2([H])[C@]1(C)CO
Synonyms	polygalacic acid, Polygalacic acid, 22338-71-2, Polygalacic-acid, (2b,3b,4a,16a)-2,3,16,23-Tetrahydroxyolean-12-en-28-oic acid, (4aR,5R,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, (4aR,5R,6aS,6bR,9R,10R,11S,12aR,12bR,14bR)-5,10,11-Trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, (2|A,3|A,5xi,16|A,18|A)-2,3,16,23-tetrahydroxyolean-12-en-28-oic acid, AC1L4PC1, AC1Q5QZ5, AKOS015896723, AC-8040, AN-8394, ST24033958, X1205, 338P712, I07-0182, Q-100284, Olean-12-en-28-oic acid, 2,3,16,23-tetrahydroxy-, (2beta,3beta,4alpha,16alpha)-, (4AR,5R,6aS,6bR,9R,10R,11S,12aR,12bR,14bR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14, Polygalacicacid, KST-1A3183, KST-1A3184, C30H48O6, AR-1A3752, AR-1A3753, CID161388, ACN-047224, C30-H48-O6, 25444-35-3, 25444-82-0, Polygalacic acid, 98%, from Polygala tenuifolia Willd. - 10MG 10mg,

Complexity	975
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	504.345g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	504.708g/mol
Monoisotopic Mass	504.345g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	118A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	5.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number