Orantine

(11S,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione

Also Known As: Orantine|Ephedradine A|orantin|(-)-Ephedradine A|(-)-Ephedracine A|(-)-ORANTINE|KST-1A8018|J1.221.886I|4H-1,16-Etheno-5,15-(propaniminoethano)furo(3,4-l)(1,5,10)triazacyclohexadecine-4,21-dione, 3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-3-(4-hydroxyphenyl)-, (3R,3aR,15S)-|(3r,3ar,15s)-3-(4-hydroxyphenyl)-3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-4h-1,16-etheno-5,15-(propanoiminoethano)furo[3,4-l][1,5,10]triazacyclohexadecine-4,21-dione|(11S,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetraazatetracyclo[9.8.6.212,15.014,18]heptacosa-12(27),13,15(26)-triene-19,24-dione|(2R)-2beta-(4-Hydroxyphenyl)-3alpha,5-[carbonyl[(8S)-6-oxo-1,5,9,13-tetraazacycloheptadecane-1,8-diyl]]-2,3-dihydrobenzofuran|(2S)-2alpha,9-[[(2R)-2beta-(4-Hydroxyphenyl)-2,3-dihydrobenzofuran-5,3alpha-diyl]carbonyl]-1,5,9,14-tetraazacycloheptadecan-4-one|(3R,3aR,15S)-3,3a,6,7,8,9,10,11,12,13,14,15-Dodecahydro-3-(4-hydroxyphenyl)-4H-1,16-etheno-5,15-(propaniminoethano)furo(3,4-l)(1,5,10)triazacyclohexadecine-4,21-dione

Molecular Formula	C28H36N4O4
Molecular Weight	492.27365 g/mol
LogP	1.5
Topological Polar Surface Area	103.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	6
Rotatable Bonds	1
Exact Mass	492.27365
Monoisotopic Mass	492.27365
Heavy Atoms	36
Complexity	743.0

Chemical Identifiers

CAS Number	7423-96-3
SMILES	C1CCN2CCCNC(=O)C[C@@H](C3=CC4=C(C=C3)O[C@H]([C@@H]4C2=O)C5=CC=C(C=C5)O)NCCCNC1
InChIKey	ASCIWXOCZAWSON-RNJDCESWSA-N