Glycoside
...
GD007033

Name:
6-[(11-carboxy-10-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

Formula:
C48H74O20

Smiles:
C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]3[C@H](O[C@@H]4CC[C@]5(C)[C@H](CC[C@]6(C)[C@H]5C(=O)C=C5[C@@H]7C[C@@](C)(C(=O)O)[C@H](O)C[C@@]7(C)CC[C@]56C)C4(C)C)O[C@@H](C(=O)O)[C@@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

Aglycone:
CC12CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C1CC(C)(C(=O)O)C(O)C2

Sugarmoiety:
CC1OC(OC2C(OC3C(O)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 20 RingCount: 8
HBD: 11 FractionCSP3: 0.9
AlogP: -0.02 Num_rotatable_bonds: 9
MolWt: 971.1 Num_heavy_atoms: 68
TPSA: 329.12 NumAromaticRings: 0

Unique Aglycone
AD05754
Formula: C30H46O5

Smiles:
CC12CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C1CC(C)(C(=O)O)C(O)C2
HBA: 5 RingCount: 5
HBD: 3 FractionCSP3: 0.87
AlogP: 5.38 Num_rotatable_bonds: 1
MolWt: 486.69 Num_heavy_atoms: 35
TPSA: 94.83 NumAromaticRings: 0

Sugarmoiety
SD01195

CC1OC(OC2C(OC3C(O)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O