Glycoside
...
GD133039

Name:
1-(7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-2,6-dimethyloxan-2-yl]oxy}-1,3a,3b-trihydroxy-9a,11a-dimethyl-11-[(2-methylbut-2-enoyl)oxy]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)ethyl benzoate

Formula:
C55H82O18

Smiles:
CC=C(C)C(=O)OC1CC2C3(C)CCC(OC4(C)CC(OC)C(OC5CC(OC)C(OC6OC(C)C(O)C(OC)C6O)C(C)O5)C(C)O4)CC3=CCC2(O)C2(O)CCC(O)(C(C)OC(=O)c3ccccc3)C12C

Aglycone:
CC=C(C)C(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)OC(=O)c3ccccc3)C12C

Sugarmoiety:
COC1CC(C)(O)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1

Other Identifiers

Properties
HBA: 18 RingCount: 8
HBD: 5 FractionCSP3: 0.78
AlogP: 4.97 Num_rotatable_bonds: 14
MolWt: 1031.24 Num_heavy_atoms: 73
TPSA: 236.82 NumAromaticRings: 1

Unique Aglycone
AD53858
Formula: C33H44O8

Smiles:
CC=C(C)C(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)OC(=O)c3ccccc3)C12C
HBA: 8 RingCount: 5
HBD: 4 FractionCSP3: 0.64
AlogP: 4.0 Num_rotatable_bonds: 5
MolWt: 568.71 Num_heavy_atoms: 41
TPSA: 133.52 NumAromaticRings: 1

Sugarmoiety
SD06443

COC1CC(C)(O)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1