Solamarin, beta

2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Also Known As: Solamargine|beta-Solamarine|SOLAMARIN, BETA|Alpha-solamargine|.beta.-Solamarine|Solamargine [M+H]+|Solamargin; (c)(1/2)-Solanigrine|BRD-A65562236-001-01-2|Spirosol-5-en-3-yl 2,4-bis-O-(6-deoxyhexopyranosyl)hexopyranoside|2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol|2-[4-hydroxy-2-(hydroxymethyl)-6-(5'-tetramethylspiro[[?]-2,2'-piperidine]yl)oxy-5-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

Molecular Formula	C45H73NO15
Molecular Weight	867.49805 g/mol
LogP	1.1
Topological Polar Surface Area	238.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	16
Rotatable Bonds	7
Exact Mass	867.49805
Monoisotopic Mass	867.49805
Heavy Atoms	61
Complexity	1610.0

Chemical Identifiers

CAS Number	3671-38-3
SMILES	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
InChIKey	MBWUSSKCCUMJHO-UHFFFAOYSA-N