Glycoside
...
GD140807

Name:
N-{2-[(8a-{[(5-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-{[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]methyl}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl}ethanimidic acid

Formula:
C88H139O42N

Smiles:
C=CC(C)(O)CCC=C(C)C(=O)OCC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6N=C(C)O)C(C)(C)C5CCC4(C)C2(C)CC3)C(OC2OCC(O)C(OC3OCC(O)(CO)C3O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1OC(C)=O

Aglycone:
C=CC(C)(O)CCC=C(C)C(=O)OC.CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

Sugarmoiety:
CC(=O)OC1C(OC2C(O)OC(O)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C2O)OC(CO)C(O)C1O.CC(O)=NC1C(O)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O

Other Identifiers

Properties
HBA: 43 RingCount: 13
HBD: 21 FractionCSP3: 0.89
AlogP: -4.41 Num_rotatable_bonds: 29
MolWt: 1883.05 Num_heavy_atoms: 131
TPSA: 654.54 NumAromaticRings: 0

Unique Aglycone
AD00086
Formula: C30H48O3

Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
HBA: 3 RingCount: 5
HBD: 2 FractionCSP3: 0.9
AlogP: 7.23 Num_rotatable_bonds: 1
MolWt: 456.71 Num_heavy_atoms: 33
TPSA: 57.53 NumAromaticRings: 0
AD16362
Formula: C11H18O3

Smiles:
C=CC(C)(O)CCC=C(C)C(=O)OC
HBA: 3 RingCount: 0
HBD: 1 FractionCSP3: 0.55
AlogP: 1.82 Num_rotatable_bonds: 5
MolWt: 198.26 Num_heavy_atoms: 14
TPSA: 46.53 NumAromaticRings: 0

Sugarmoiety
SD05777

CC(=O)OC1C(OC2C(O)OC(O)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C2O)OC(CO)C(O)C1O.CC(O)=NC1C(O)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O