Glycoside
...
GD125444

Name:
({2,4,8-trihydroxy-14-[(7-{[2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoyl]oxy}-6-methylhepta-3,5-dien-1-yl)oxy]-14-oxo-3,6-bis(sulfooxy)tetradec-11-en-1-yl}oxy)sulfonic acid

Formula:
C66H104O30S3

Smiles:
C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)OCC(C)=CC=CCCOC(=O)CC=CCCC(O)CC(CC(O)C(OS(=O)(=O)O)C(O)COS(=O)(=O)O)OS(=O)(=O)O)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C

Aglycone:
C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)OCC(C)=CC=CCCOC(=O)CC=CCCC(O)CC(C)OS(=O)(=O)O)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C

Sugarmoiety:
O=S(=O)(O)OCC(O)C(OS(=O)(=O)O)C(O)O

Other Identifiers

Properties
HBA: 30 RingCount: 7
HBD: 10 FractionCSP3: 0.79
AlogP: 4.89 Num_rotatable_bonds: 34
MolWt: 1473.73 Num_heavy_atoms: 99
TPSA: 449.62 NumAromaticRings: 0

Unique Aglycone
AD50740
Formula: C62H96O20S

Smiles:
C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)OCC(C)=CC=CCCOC(=O)CC=CCCC(O)CC(C)OS(=O)(=O)O)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C
HBA: 20 RingCount: 7
HBD: 6 FractionCSP3: 0.77
AlogP: 7.79 Num_rotatable_bonds: 25
MolWt: 1193.5 Num_heavy_atoms: 83
TPSA: 281.96 NumAromaticRings: 0

Sugarmoiety
SD05807

O=S(=O)(O)OCC(O)C(OS(=O)(=O)O)C(O)O