Gracillin

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

Also Known As: Gracillin|Gracillin [M+H]+|Diosgenyl rhamnopyranosyl-1-2-(glucopyranosyl-1-3)glucopyranoside|2-[5-Hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol|Spirost-5-en-3-yl 2-O-(6-deoxyhexopyranosyl)-3-O-hexopyranosylhexopyranoside|2-[5-hydroxy-6-(hydroxymethyl)-2-(5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]yl)oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

Molecular Formula	C45H72O17
Molecular Weight	884.4769 g/mol
LogP	1.4
Topological Polar Surface Area	256.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	17
Rotatable Bonds	8
Exact Mass	884.4769
Monoisotopic Mass	884.4769
Heavy Atoms	62
Complexity	1620.0

Chemical Identifiers

CAS Number	19083-00-2
SMILES	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
InChIKey	YQEMAEKYNNOCBY-UHFFFAOYSA-N