Glycoside
...
GD149573

Name:
[(1-{[(6-{7-[8-(22-{10,14,16,19,20,24,26,28,37,39,42,46,52,56,58,61,62-heptadecahydroxy-13,35,44,51,61-pentamethyl-2,30-dioxo-31,64-dioxa-3-azabicyclo[58.3.1]tetrahexaconta-5,7,11,17,21,33,40,44,48,50,54-undecaen-32-yl}-4,6,7,10,13,14,18,20,21,22-decahydroxy-12-methyl-15-(sulfooxy)docos-8-en-1-yl)-10-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1,2,5,6-tetrahydroxy-4-methylheptyl}-2,3,4-trihydroxyoxan-2-yl)methyl]carbamoyl}-2,3,4-trihydroxy-8-methyltridecan-6-yl)oxy]sulfonic acid

Formula:
C128H220O53N2S2

Smiles:
CCCCCC(C)CC(CC(O)C(O)C(O)CC(O)=NCC1(O)OC(C(O)C(O)CC(C)C(O)C(O)CC2CCCC3(CC(C)CC(CCCC(O)CC(O)C(O)C=CC(O)CC(C)C(O)C(O)C(CCC(O)CC(O)C(O)C(O)C4C=CC(C)CC(O)CC(O)C=CC(O)CC(C)=CC(O)CC=CC=C(C)C(O)CC=CC(O)CC(O)CC5OC(CC(O)C5(C)O)C(O)=NCC=CC=CCC(O)C=CC(C)C(O)CC(O)C=CC(O)C(O)C=CCC(O)CC(O)CC(O)CC(=O)O4)OS(=O)(=O)O)O3)O2)CC(O)C1O)OS(=O)(=O)O

Aglycone:
CC1=CC(O)CC=CC=C(C)C(O)CC=CC(O)CC(O)CC2OC(CC(O)C2(C)O)C(O)=NCC=CC=CCC(O)C=CC(C)C(O)CC(O)C=CC(O)C(O)C=CCC(O)CC(O)CC(O)CC(=O)OC(C(O)C(O)C(O)CC(O)CCC(OS(=O)(=O)O)C(O)C(O)C(C)CC(O)C=CC(O)C(O)CC(O)CCCC2CC(C)CC3(CCCC(CC(O)C(O)C(C)CC(O)CO)O3)O2)C=CC(C)CC(O)CC(O)C=CC(O)C1.CCCCCC(C)CC(CC(O)C(O)C(O)CC(O)=NC)OS(=O)(=O)O

Sugarmoiety:
OC1CC(O)C(O)C(O)(O)O1

Other Identifiers

Properties
HBA: 55 RingCount: 5
HBD: 41 FractionCSP3: 0.79
AlogP: -0.34 Num_rotatable_bonds: 48
MolWt: 2699.26 Num_heavy_atoms: 185
TPSA: 1004.11 NumAromaticRings: 0

Unique Aglycone
AD46457
Formula: C16H33O8NS

Smiles:
CCCCCC(C)CC(CC(O)C(O)C(O)CC(O)=NC)OS(=O)(=O)O
HBA: 9 RingCount: 0
HBD: 5 FractionCSP3: 0.94
AlogP: 1.23 Num_rotatable_bonds: 14
MolWt: 399.51 Num_heavy_atoms: 26
TPSA: 156.88 NumAromaticRings: 0
AD59797
Formula: C107H181O41NS

Smiles:
CC1=CC(O)CC=CC=C(C)C(O)CC=CC(O)CC(O)CC2OC(CC(O)C2(C)O)C(O)=NCC=CC=CCC(O)C=CC(C)C(O)CC(O)C=CC(O)C(O)C=CCC(O)CC(O)CC(O)CC(=O)OC(C(O)C(O)C(O)CC(O)CCC(OS(=O)(=O)O)C(O)C(O)C(C)CC(O)C=CC(O)C(O)CC(O)CCCC2CC(C)CC3(CCCC(CC(O)C(O)C(C)CC(O)CO)O3)O2)C=CC(C)CC(O)CC(O)C=CC(O)C1
HBA: 42 RingCount: 4
HBD: 33 FractionCSP3: 0.76
AlogP: 0.48 Num_rotatable_bonds: 31
MolWt: 2169.66 Num_heavy_atoms: 150
TPSA: 777.31 NumAromaticRings: 0

Sugarmoiety
SD08036

OC1CC(O)C(O)C(O)(O)O1