Hebevinoside I

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(7R,9R,10R,13R,14S,16R,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate

Also Known As: Hebevinoside I|Gm(m)|beta-D-Glucopyranoside, (3beta,7beta,9beta,10alpha,16beta)-7-methoxy-9-methyl-3-(beta-D-xylopyranosyloxy)-19-norlanosta-5,24-dien-16-yl, 6-acetate|(4R,7R,8xi)-7-Methoxy-9beta,10,14-trimethyl-1-(beta-D-xylopyranosyloxy)-4,9-cyclo-9,10-secocholesta-5,24-dien-16alpha-yl 6-O-acetyl-beta-D-glucopyranoside|[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(7R,9R,10R,13R,14S,16R,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate|7-Methoxy-9,10,14-trimethyl-1-(pentopyranosyloxy)-4,9-cyclo-9,10-secocholesta-5,24-dien-16-yl 6-O-acetylhexopyranoside

Molecular Formula	C44H72O13
Molecular Weight	808.4973 g/mol
LogP	4.2
Topological Polar Surface Area	194.0 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	13
Rotatable Bonds	12
Exact Mass	808.4973
Monoisotopic Mass	808.4973
Heavy Atoms	57
Complexity	1500.0

Chemical Identifiers

CAS Number	87396-30-3
SMILES	C[C@H](CCC=C(C)C)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]3(C2[C@@H](C=C4[C@@H]3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)OC)C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O
InChIKey	PEVRNEDRRNBORS-DXOZOBJKSA-N