Glycoside
...
GD028141

Name:
2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-8,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-6-hydroperoxy-6-methylhept-4-en-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Formula:
C54H92O25

Smiles:
C[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@](C)(CC=CC(C)(C)OO)[C@@H]3CC[C@]4(C)[C@H]3[C@H](O)C[C@@H]3[C@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]34C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

Aglycone:
CC(C)(C=CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CC(O)C(O)C(C)(C)C3CCC12C)OO

Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 25 RingCount: 8
HBD: 16 FractionCSP3: 0.96
AlogP: -2.74 Num_rotatable_bonds: 16
MolWt: 1141.31 Num_heavy_atoms: 79
TPSA: 406.75 NumAromaticRings: 0

Unique Aglycone
AD09992
Formula: C30H52O6

Smiles:
CC(C)(C=CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CC(O)C(O)C(C)(C)C3CCC12C)OO
HBA: 6 RingCount: 4
HBD: 5 FractionCSP3: 0.93
AlogP: 4.94 Num_rotatable_bonds: 5
MolWt: 508.74 Num_heavy_atoms: 36
TPSA: 110.38 NumAromaticRings: 0

Sugarmoiety
SD01743

CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O