Glycoside
...
GD035730

Name:
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[9-hydroxy-11-(hydroxymethyl)-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}oxane-2-carboxylic acid

Formula:
C42H64O16

Smiles:
CC1(C)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@](C)(CO)C[C@H](O)[C@@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Aglycone:
CC1(CO)CC(O)C2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

Sugarmoiety:
O=C(O)C1OC(OC2C(O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 7
HBD: 9 FractionCSP3: 0.88
AlogP: 1.12 Num_rotatable_bonds: 7
MolWt: 824.96 Num_heavy_atoms: 58
TPSA: 270.2 NumAromaticRings: 0

Unique Aglycone
AD22592
Formula: C30H48O4

Smiles:
CC1(CO)CC(O)C2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
HBA: 4 RingCount: 5
HBD: 3 FractionCSP3: 0.9
AlogP: 5.29 Num_rotatable_bonds: 1
MolWt: 472.71 Num_heavy_atoms: 34
TPSA: 77.76 NumAromaticRings: 0

Sugarmoiety
SD00609

O=C(O)C1OC(OC2C(O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O