Holotoxin A1

16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione

Also Known As: Holotoxin A1|3-o-methylhexopyranosyl-(1-|16-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-3-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione|3-o-methylhexopyranosyl-(1->3)hexopyranosyl-(1->4)-2-o-[16,18-dioxo-18,20-epoxylanosta-9(11),25-dien-3-yl]pentopyranosyl 3-o-methylhexopyranosyl-(1->3)pentopyranosyl-(1->4)-6-deoxyhexopyranoside|Lanosta-9(11),25-dien-18-oic acid, 20-hydroxy-3-((O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-O-(O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-6-deoxy-beta-D-glucopyranosyl-(1-2)-beta-D-xylopyranosyl)oxy)-16-oxy-, gamma-lactone, (3beta)-

Molecular Formula	C66H104O31
Molecular Weight	1392.6561 g/mol
LogP	-3.27
Topological Polar Surface Area	455.81 Ų
Hydrogen Bond Donors	14
Hydrogen Bond Acceptors	31
Rotatable Bonds	21
Exact Mass	1392.6561
Heavy Atoms	97
Complexity	2780.6

Chemical Identifiers

CAS Number	85344-35-0
SMILES	CC1C(C(C(C(O1)OC2C(C(C(CO2)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC)O)O)O)OC5CCC6(C(C5(C)C)CCC7C6=CCC89C7(CC(=O)C8C(OC9=O)(C)CCCC(=C)C)C)C)O)O)OC1C(C(C(CO1)O)OC1C(C(C(C(O1)CO)O)OC)O)O