AG00BYAV

315-22-0 | (3R,4R,5R,13aR,13bR)-4,5,8,10,12,13,13a,13b-Octahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione

AG00BYAV

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CAS Number	315-22-0
Catalog Number	AG00BYAV(AGN-PC-0R6VW5)
Chemical Name	(3R,4R,5R,13aR,13bR)-4,5,8,10,12,13,13a,13b-Octahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
IUPAC Name	(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
InChI	InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
InChI Key	QVCMHGGNRFRMAD-XFGHUUIASA-N
MDL Number	MFCD00084656
Molecular Formula	C16H23NO6
Molecular Weight	325.3569
SMILES	O=C1O[C@]2([C@@]3(N(CC2)CC=C3COC(=O)[C@](C)(O)[C@](C)(O)[C@H]1C)[H])[H]
UNII	73077K8HYV
Synonyms	Monocrotaline, Monocrotaline Hydrochloride (13alpha,14alpha)-Isomer, Monocrotaline, (all-xi)-Isomer, monocrotaline, 315-22-0, Crotaline, Monocrotalin, NSC 28693, (-)-Monocrotaline, CCRIS 416, UNII-73077K8HYV, HSDB 3513, Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate, BRN 0048732, (13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione, CHEBI:6980, 14,19-Dihydro-12,13-dihydroxy-20-norcrotolanan-11,15-dione, QVCMHGGNRFRMAD-XFGHUUIASA-N, 73077K8HYV, 20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13alpha,14alpha)-, (3R,4R,5R,13aR,13bR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, NCGC00164256-01, NCI-C56462, DSSTox_CID_902, A 6080, 12-beta,13-beta-Dihydroxy-12-alpha,13-alpha,14-alpha-trimethylcrotal-1-enine, 14,19-Dihydro-12,13-dihydroxy(13-alpha,14-alpha)-20-norcrotalanan-11,15-dione, DSSTox_RID_75856, DSSTox_GSID_20902, (2,3,4-gh)pyrrolizine-2,6(3H)-dione, (4,5,8,10,12,13,13a,13b)-octahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino-, 20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13-alpha,14-alpha)-, SR-01000838886, 2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-, CAS-315-22-0, Prestwick_338, Spectrum_001224, AC1L1SZM, Prestwick0_000603, Prestwick1_000603, Prestwick2_000603, Prestwick3_000603, Spectrum2_000906, Spectrum3_000947, Spectrum4_001057, Spectrum5_001233, BSPBio_000506, KBioGR_001354, KBioSS_001704, 4-27-00-06660 (Beilstein Handbook Reference), MLS002153902, DivK1c_000959, SCHEMBL164486, SPECTRUM1502252, SPBio_000752, SPBio_002725, BPBio1_000558, CHEMBL521035, MEGxp0_001899, DTXSID9020902, ACon0_000305, ACon1_000179, HMS502P21, KBio1_000959, KBio2_001704, KBio2_004272, KBio2_006840, KBio3_002014, Monocrotaline, analytical standard, NINDS_000959, HMS1569J08, HMS1921P04, HMS2096J08, HMS2235J12, 2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-, 2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione,4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-,(3R,4R,5R,13aR,13bR)-, HY-N0750, Tox21_112094, Tox21_201509, Tox21_302874, CCG-39621, EBD583340, MFCD00084656, ZINC53195720, AKOS015969712, AKOS032962048, Tox21_112094_1, AB03154, CS-6164, FS-5652, LS-7530, SDCCGMLS-0066675.P001, IDI1_000959, NCGC00179538-01, NCGC00179538-02, NCGC00179538-03, NCGC00256518-01, NCGC00259060-01, NCGC00262539-03, SMR001233251, AB0109458, N1470, C10350, JACS 72: 158 (1950), Q-100395, SR-01000838886-3, SR-01000838886-4, BRD-K65508953-001-05-5, BRD-K65508953-001-08-9, (13|A,14|A)-14,19-dihydro-12,13-dihydroxy-20-Norcrotalanan-11,15-dione, (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0??,??]hexadec-10-ene-3,7-dione, (3R,4R,5R,13aR,13bR)-4,5,8,10,12,13,13a,13b-Octahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, (3S,4S,5R,13aR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13-alpha,14-alpha)- (9CI), Mono crotoline, Testosterone oenanthate, Pyrrolizidine alkaloid, 2-Fluoro-4-iodopyridine, D0G6AB, dihydroxy(trimethyl)[?]dione, Monocrotaline, (all-xi)-Isomer, C16H23NO6, CID9415, NSC28693, C16-H23-N-O6, Tetrabutylammonium hexafluorophosphate, ACN-047141, D016686, Monocrotaline Hydrochloride (13alpha,14alpha)-Isomer, Crotaline, 98%, from Lilium brownii F.E.Br. ex Miellez - 10MG 10mg, (13-alpha,14-alpha)-14,19-dihydro-12,13-dihydroxy-20-norcrotolanan-11,15-dione, 20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13.alpha.,14.alpha.)-,

Complexity	575
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	325.153g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	325.361g/mol
Monoisotopic Mass	325.153g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	96.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H335-H350-H360
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 1544

Certificate of Analysis

Lot Number