Glycoside
...
GD008643

Name:
6-(3a,6,6,9a,11a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl)-2,5-dihydroxy-2-methylheptan-3-one

Formula:
C42H70O14

Smiles:
C[C@H](C(O)CC(=O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC[C@@]4(C)C3=CC[C@]12C

Aglycone:
CC(C(O)CC(=O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C

Sugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 14 RingCount: 6
HBD: 9 FractionCSP3: 0.93
AlogP: 1.33 Num_rotatable_bonds: 11
MolWt: 799.01 Num_heavy_atoms: 56
TPSA: 236.06 NumAromaticRings: 0

Unique Aglycone
AD06874
Formula: C30H50O4

Smiles:
CC(C(O)CC(=O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C
HBA: 4 RingCount: 4
HBD: 3 FractionCSP3: 0.9
AlogP: 5.68 Num_rotatable_bonds: 5
MolWt: 474.73 Num_heavy_atoms: 34
TPSA: 77.76 NumAromaticRings: 0

Sugarmoiety
SD00070

OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O