AG00IBB0

63968-64-9 | (1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one

AG00IBB0

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CAS Number	63968-64-9
Catalog Number	AG00IBB0(AGN-PC-0WACGH)
Chemical Name	(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one
IUPAC Name	(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
InChI	InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
InChI Key	BLUAFEHZUWYNDE-NNWCWBAJSA-N
MDL Number	MFCD11933489
Molecular Formula	C15H22O5
Molecular Weight	282.3322
NSC Number	758216
SMILES	O=C1O[C@@]2([H])[C@@]34[C@](CC[C@@](C)(OO4)O2)([H])[C@H](C)CC[C@@]3([H])[C@]1(C)[H]
UNII	9RMU91N5K2
Synonyms	arteannuin, artemisinin, artemisinine, qinghaosu, quing hau sau, quinghaosu, artemisinin, Qinghaosu, 63968-64-9, Artemisinine, Artemisine, (+)-Artemisinin, Huanghuahaosu, Artemisinina, Artemisininum, Qinghosu, Quing Hau Sau, Qing Hau SU, Artemisinin [INN], Qinghaosu [Chinese], Artemisinine [French], Artemisininum [Latin], Artemisinina [Spanish], Qing Hau Sau [Chinese], UNII-9RMU91N5K2, Artemisia annua L., extract, Artemisnini, NSC 369397, Qing Hau Sau, CHEBI:223316, BRN 4194670, Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one, 9RMU91N5K2, C15H22O5, MFCD00081057, Astemisinin, quinghaosu, (+)-Arteannuin, (3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one, (3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-Trimethyloctahydro-3,12-epoxypyrano(4,3-j)(1,2)benzodioxepin-10(3H)-one, (3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one, (3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one, (3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, 1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one, 3,12-Epoxy-12H-pyranol(4,3-j)-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3-alpha,5a-beta,6-beta,8a-beta,9-alpha,12-beta,12aR*)-(+)-, QHS, SMR000578089, SR-01000802560, Artemesinin, Artesin, Artemisinin/, Qinghaosu,Artemisinine, Spectrum_001351, AC1L2AIV, ATM;, Prestwick0_000498, Prestwick1_000498, Prestwick2_000498, Prestwick3_000498, Spectrum2_001512, Spectrum3_001549, Spectrum4_000721, Spectrum5_001098, EC 700-290-5, AC1Q6O1J, SCHEMBL60304, BSPBio_000395, BSPBio_002998, KBioGR_000982, KBioSS_001831, MLS001097650, MLS001304036, MLS002153846, DivK1c_000656, SPBio_001583, SPBio_002316, BPBio1_000435, CHEMBL269671, GTPL9954, DTXSID2040652, KBio1_000656, KBio2_001831, KBio2_004399, KBio2_006967, KBio3_002498, AOB5074, BIA4320, BLUAFEHZUWYNDE-NNWCWBAJSA-N, NINDS_000656, ZX-AFC001145, HMS2090I17, HMS2096D17, HMS2267N09, HMS3269L13, HMS3677P13, HMS3713D17, Pharmakon1600-01503042, 3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,12S,12aR)-, BCP02096, HY-B0094, ZINC8143788, ABP000602, BDBM50088447, NSC758216, AKOS024457231, CCG-220498, CS-1794, DB13132, EBD2138452, LMPR0103190003, NSC-758216, RL04438, IDI1_000656, AS-12692, LS-64242, AB0007990, FT-0082854, S1282, J10178, 968A649, SR-01000802560-2, SR-01000802560-3, SR-01000802560-4, BRD-K13112821-001-08-3, BRD-K13112821-001-17-4, 2AB44F63-5D0F-424A-AA3F-24062F9C1CED, (3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(12H)-one, (3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epox12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, Arteannuin, Artemisin, Artemef, Cotexin, Artemisinin, 99% 1g, CID68827, ACN-035562, C15-H22-O5, CS-O-30484, C031327, Artemisinin, 99%, from Artemisia annua Linn - 1G 1g, Artemisinin, 98%, from Artemisia annua L. - 100MG 100mg,

Complexity	452
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Exact Mass	282.147g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	282.336g/mol
Monoisotopic Mass	282.147g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	54A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

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

Lot Number