Glycoside
...
GD002249

Name:
methyl 6-{[9-(acetyloxy)-7,8-dihydroxy-10-({3-hydroxy-6-methyl-4,5-bis[(3-methylpent-2-enoyl)oxy]oxan-2-yl}oxy)-8a-(hydroxymethyl)-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}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

Formula:
C63H98O24

Smiles:
CCC(C)=CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@@]3(CO)[C@H](O)[C@@H](O)[C@@]4(C)C(=CC[C@@H]5[C@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)OC)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@H]6CC[C@]54C)[C@H]3CC2(C)C)[C@H](O)[C@H]1OC(=O)C=C(C)CC

Aglycone:
CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO.CCC(C)=CC(=O)O.CCC(C)=CC(=O)O

Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.COC(=O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

Other Identifiers

Properties
HBA: 24 RingCount: 8
HBD: 10 FractionCSP3: 0.84
AlogP: 2.09 Num_rotatable_bonds: 16
MolWt: 1239.45 Num_heavy_atoms: 87
TPSA: 362.88 NumAromaticRings: 0

Unique Aglycone
AD02168
Formula: C32H52O7

Smiles:
CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO
HBA: 7 RingCount: 5
HBD: 5 FractionCSP3: 0.91
AlogP: 3.6 Num_rotatable_bonds: 2
MolWt: 548.76 Num_heavy_atoms: 39
TPSA: 127.45 NumAromaticRings: 0
AD02169
Formula: C6H10O2

Smiles:
CCC(C)=CC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.5
AlogP: 1.43 Num_rotatable_bonds: 2
MolWt: 114.14 Num_heavy_atoms: 8
TPSA: 37.3 NumAromaticRings: 0

Sugarmoiety
SD00534

CC1OC(O)C(O)C(O)C1O.COC(=O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O