Glycoside
...
GD121207

Name:
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 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3-acetamido-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-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:
C88H139O44N

Smiles:
C=CC(C)(O)CCC=C(C)C(=O)OCC1OC(OC(=O)C23CCC4(C)C(=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8OC8OCC(O)C(O)C8O)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7N=C(C)O)C(C)(C)C6CCC54C)C2CC(C)(C)C(O)C3O)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)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)C(O)C1O

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: 45 RingCount: 13
HBD: 23 FractionCSP3: 0.89
AlogP: -6.47 Num_rotatable_bonds: 29
MolWt: 1915.04 Num_heavy_atoms: 133
TPSA: 695.0 NumAromaticRings: 0

Unique Aglycone
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
AD48763
Formula: C30H48O5

Smiles:
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)C(O)C1O
HBA: 5 RingCount: 5
HBD: 4 FractionCSP3: 0.9
AlogP: 5.18 Num_rotatable_bonds: 1
MolWt: 488.71 Num_heavy_atoms: 35
TPSA: 97.99 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