Glycoside
...
GD026967

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

Formula:
C42H66O15

Smiles:
CC1(C)CC[C@]2(C(=O)O)CC[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](O)[C@H]7O)[C@H]6O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1

Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1

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

Other Identifiers

Properties
HBA: 15 RingCount: 7
HBD: 9 FractionCSP3: 0.9
AlogP: 1.95 Num_rotatable_bonds: 8
MolWt: 810.98 Num_heavy_atoms: 57
TPSA: 253.13 NumAromaticRings: 0

Unique Aglycone
AD00356
Formula: C30H48O4

Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1
HBA: 4 RingCount: 5
HBD: 3 FractionCSP3: 0.9
AlogP: 6.21 Num_rotatable_bonds: 2
MolWt: 472.71 Num_heavy_atoms: 34
TPSA: 77.76 NumAromaticRings: 0

Sugarmoiety
SD01364

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