Datiscoside

[2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyl-4-oxooxan-3-yl] acetate

Also Known As: Datiscoside|Datisca principle A|Neuro_000079|EINECS 252-860-3|CUCURBITACIN D DEHYDROEPIRHAMNOSIDE|(10alpha)-16alpha-[(2-O-acetyl-6-deoxy-alpha-L-ribo-hexopyranos-3-ulos-1-yl)oxy]-2beta,20,25-trihydroxy-9beta-methyl-19-norlanosta-5,23(E)-diene-3,11,22-trione|(2I(2),9I(2),10I+/-,16I+/-,23E)-16-[(2-O-Acetyl-6-deoxy-I+/--L-ribo-hexopyranos-3-ulos-1-yl)oxy]-2,20,25-trihydroxy-9-methyl-19-norlanosta-5,23-diene-3,11,22-trione|[2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyl-4-oxooxan-3-yl] acetate|[2-[[17-[(E)-2,6-dihydroxy-6-methyl-3-oxo-hept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyl-4-oxo-oxan-3-yl] acetate

Molecular Formula	C38H54O12
Molecular Weight	702.3615 g/mol
LogP	2.56
Topological Polar Surface Area	193.96 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	12
Rotatable Bonds	7
Exact Mass	702.3615
Heavy Atoms	50
Complexity	1533.6

Chemical Identifiers

CAS Number	36067-56-8
SMILES	CC1C(C(=O)C(C(O1)OC2CC3(C4CC=C5C(C4(C(=O)CC3(C2C(C)(C(=O)C=CC(C)(C)O)O)C)C)CC(C(=O)C5(C)C)O)C)OC(=O)C)O