AG00C3WT

28282-25-9 | Beta-Elemonic acid

AG00C3WT

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CAS Number	28282-25-9
Catalog Number	AG00C3WT(AGN-PC-0R3UGC)
Chemical Name	Beta-Elemonic acid
IUPAC Name	(2S)-6-methyl-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
InChI	InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,28+,29-,30+/m0/s1
InChI Key	XLPAINGDLCDYQV-SDTWUMECSA-N
MDL Number	MFCD00467083
Molecular Formula	C30H46O3
Molecular Weight	454.6844
SMILES	C[C@@]12C3=C(CC[C@]1([C@@]([C@@H](C(O)=O)CC/C=C(C)/C)([H])CC2)C)[C@@]4([C@@](C(C)(C(CC4)=O)C)([H])CC3)C
Synonyms	CHEMBL479910, Elemonic acid, 28282-25-9, beta-Elemonic acid, SCHEMBL5605727, BDBM50039667, AKOS016036180, 3-Oxo-Tirucallic acid, ACN-046886,

Complexity	904
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	454.345g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	454.695g/mol
Monoisotopic Mass	454.345g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	54.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	7.2

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

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