Glycoside
...
GD002119

Name:
4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-{[8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Formula:
C56H86O22

Smiles:
CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC)[C@@]2(CO)[C@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](C)[C@H]5CC[C@]43C)[C@H]2CC1(C)C

Aglycone:
CC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)C5CCC43C)C2CC1(C)C

Sugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C2O)C1O

Other Identifiers

Properties
HBA: 22 RingCount: 8
HBD: 11 FractionCSP3: 0.84
AlogP: 0.9 Num_rotatable_bonds: 14
MolWt: 1111.28 Num_heavy_atoms: 78
TPSA: 347.58 NumAromaticRings: 0

Unique Aglycone
AD02052
Formula: C39H60O7

Smiles:
CC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)C5CCC43C)C2CC1(C)C
HBA: 7 RingCount: 5
HBD: 3 FractionCSP3: 0.79
AlogP: 6.7 Num_rotatable_bonds: 5
MolWt: 640.9 Num_heavy_atoms: 46
TPSA: 113.29 NumAromaticRings: 0

Sugarmoiety
SD00068

O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C2O)C1O