Glycoside
...
GD132945

Name:
3-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-methoxyoxan-2-yl 10-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3-acetamido-4,5-dihydroxyoxan-2-yl}oxy)-3-[(6-{[4-({2,6-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoyl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Formula:
C104H165O48N

Smiles:
C=CC(C)(CCC=C(C)C(=O)OC1C(O)C(C)OC(OC(C)(C=C)CCC=C(C)C(=O)OC2CC3(C(=O)OC4OC(OC)C(O)C(O)C4OC4OC(C)C(OC5OC(CO)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C(O)C7N=C(C)O)C(C)(C)C6CCC54C)C3CC2(C)C)C1O)OC1OC(C)C(O)C(O)C1O

Aglycone:
C=CC(C)(O)CCC=C(C)C(=O)O.C=CC(C)(O)CCC=C(C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C

Sugarmoiety:
CC(O)=NC1C(O)OC(COC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.COC1OC(O)C(OC2OC(C)C(OC3OC(CO)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O

Other Identifiers

Properties
HBA: 49 RingCount: 14
HBD: 24 FractionCSP3: 0.87
AlogP: -3.56 Num_rotatable_bonds: 35
MolWt: 2197.42 Num_heavy_atoms: 153
TPSA: 742.92 NumAromaticRings: 0

Unique Aglycone
AD01642
Formula: C10H16O3

Smiles:
C=CC(C)(O)CCC=C(C)C(=O)O
HBA: 3 RingCount: 0
HBD: 2 FractionCSP3: 0.5
AlogP: 1.73 Num_rotatable_bonds: 5
MolWt: 184.23 Num_heavy_atoms: 13
TPSA: 57.53 NumAromaticRings: 0
AD01643
Formula: C40H62O7

Smiles:
C=CC(C)(O)CCC=C(C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C
HBA: 7 RingCount: 5
HBD: 4 FractionCSP3: 0.8
AlogP: 7.39 Num_rotatable_bonds: 7
MolWt: 654.93 Num_heavy_atoms: 47
TPSA: 124.29 NumAromaticRings: 0

Sugarmoiety
SD05708

CC(O)=NC1C(O)OC(COC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.COC1OC(O)C(OC2OC(C)C(OC3OC(CO)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O