Glycoside
...
GD130778

Name:
(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R)-3,4-Dihydroxy-4-(Hydroxymethyl)Oxolan-2-Yl]Oxy}-3,5-Dihydroxyoxan-2-Yl]Oxy}-3,4-Dihydroxy-6-Methyloxan-2-Yl]Oxy}-4,5-Dihydroxyoxan-2-Yl (4Ar,5R,6As,6Br,8R,8Ar,9R,10R,11S,12Ar,12Br,14Bs)-5,8,11-Trihydroxy-9-(Hydroxymethyl)-2,2,6A,6B,9,12A-Hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy}-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-Tetradecahydropicene-4A-Carboxylate

Formula:
C57H92O28

Smiles:
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6C(O)CC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O

Aglycone:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1

Sugarmoiety:
CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 28 RingCount: 10
HBD: 17 FractionCSP3: 0.95
AlogP: -5.38 Num_rotatable_bonds: 13
MolWt: 1225.34 Num_heavy_atoms: 85
TPSA: 453.28 NumAromaticRings: 0

Unique Aglycone
AD03100
Formula: C30H48O7

Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1
HBA: 7 RingCount: 5
HBD: 6 FractionCSP3: 0.9
AlogP: 3.12 Num_rotatable_bonds: 2
MolWt: 520.71 Num_heavy_atoms: 37
TPSA: 138.45 NumAromaticRings: 0

Sugarmoiety
SD02095

CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O.OCC1OC(O)C(O)C(O)C1O