AG00DED5

52659-56-0 | (R)-1-((2S,4aR,4bS,6S,8R,8aS)-6-Hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)ethane-1,2-diol

AG00DED5

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CAS Number	52659-56-0
Catalog Number	AG00DED5(AGN-PC-0SDBU2)
Chemical Name	(R)-1-((2S,4aR,4bS,6S,8R,8aS)-6-Hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)ethane-1,2-diol
IUPAC Name	(1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
InChI	InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1
InChI Key	NRYNTARIOIRWAB-JPDRSCFKSA-N
MDL Number	MFCD00210519
Molecular Formula	C20H34O4
Molecular Weight	338.4816
SMILES	O[C@H]1C[C@]2([C@@H]3CC[C@](C=C3CC[C@@H]2[C@](C1)(C)CO)(C)[C@H](CO)O)C
Synonyms	kirenol, Kirenol, 52659-56-0, CHEMBL1089731, SCHEMBL19051009, MFCD00210519, ZINC34733778, AKOS025311590, FT-0688331, K0059, V1547, 659K560, Q-100596, C20H34O4, Kirenol, 98% - 50MG 50mg, ACN-035550,

Complexity	518
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Exact Mass	338.246g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	338.488g/mol
Monoisotopic Mass	338.246g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	80.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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