Glycoside
...
GD121958

Name:
7-[(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]-7-oxo-N-[2,4,6-trihydroxy-5,7-bis(sulfooxy)heptyl]hept-4-enimidic acid

Formula:
C66H103O27NS2

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)=NCC(O)CC(O)C(OS(=O)(=O)O)C(O)COS(=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)=NCC(C)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: 28 RingCount: 7
HBD: 10 FractionCSP3: 0.77
AlogP: 5.27 Num_rotatable_bonds: 32
MolWt: 1406.66 Num_heavy_atoms: 96
TPSA: 418.61 NumAromaticRings: 0

Unique Aglycone
AD49118
Formula: C62H95O17N

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)=NCC(C)O)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C
HBA: 18 RingCount: 7
HBD: 6 FractionCSP3: 0.76
AlogP: 8.17 Num_rotatable_bonds: 23
MolWt: 1126.43 Num_heavy_atoms: 80
TPSA: 250.95 NumAromaticRings: 0

Sugarmoiety
SD05807

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