AG00BE5R

27975-19-5 | 17-Norkauran-18-oic acid, 13-methyl-16-oxo-, (4a,8b,13b)-

AG00BE5R

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CAS Number	27975-19-5
Catalog Number	AG00BE5R(AGN-PC-0R3LO1)
Chemical Name	17-Norkauran-18-oic acid, 13-methyl-16-oxo-, (4a,8b,13b)-
IUPAC Name	(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
InChI	InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1
InChI Key	KFVUFODCZDRVSS-XGBBNYNSSA-N
MDL Number	MFCD28411514
Molecular Formula	C20H30O3
Molecular Weight	318.4504
NSC Number	731915
SMILES	C[C@@]1([C@H]2CC[C@]34[C@H]([C@@]2(CCC1)C)CC[C@](C(C3)=O)(C4)C)C(=O)O
UNII	091QB7QO95
Synonyms	isosteviol, Isosteviol, 27975-19-5, NSC 231875, UNII-091QB7QO95, CCRIS 6121, iso-steviol, 091QB7QO95, 17-Nor-8-beta,13-beta-kauran-18-oic acid, 13-methyl-16-oxo-, (4-alpha,8-beta,13-beta)-13-Methyl-16-oxo-17-norkauran-18-oic acid, 17-Norkauran-18-oic acid, 13-methyl-16-oxo-, (4-alpha,8-beta,13-beta)-, (-)-Isosteviol, ent-16-ketobeyeran-19-oic acid, Ketoisostevic Acid, (-)-Isosteviol;iso-Steviol, AC1L40Y6, CHEMBL462653, SCHEMBL3489810, HY-N0872, ZINC4044743, 3749AH, MFCD28411514, NSC731915, AKOS030496339, ACN-035221, CS-3919, MCULE-4692930106, NSC-731915, NCGC00485884-01, LS-97294, SC-72881, I1069, (4|A,8|A,13|A)-13-Methyl-16-oxo-17-norkauran-18-oic Acid, (4alpha,8beta,13beta)-13-methyl-16-oxo-17-norkauran-18-oic acid, (2S,4aR,4bS,8R,8aS,10aR)-Dodecahydro-2,4b,8-trimethyl-12-oxo-1H-2,10a-ethanophenanthrene-8-carboxylic Acid, D07KWN, STX-03, C20H30O3, CID99514, AR-1J2836, C20-H30-O3, C515747, 28858-05-1, ISV,

Complexity	583
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	318.219g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	318.457g/mol
Monoisotopic Mass	318.219g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	54.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.3

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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