Glycoside
...
GD014551

Name:
1-acetyl-7-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-3a,3b-dihydroxy-9a,11a-dimethyl-2-[(3-methylbutanoyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl benzoate

Formula:
C54H82O18

Smiles:
COC1CC(O[C@@H]2CC[C@@]3(C)[C@@H]4CC[C@]5(C)[C@H](C(C)=O)[C@H](OC(=O)CC(C)C)[C@H](OC(=O)c6ccccc6)[C@]5(O)[C@]4(O)CC[C@@H]3C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1

Aglycone:
CC(=O)C1C(OC(=O)CC(C)C)C(OC(=O)c2ccccc2)C2(O)C1(C)CCC1C3(C)CCC(O)CC3CCC12O

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

Other Identifiers

Properties
HBA: 18 RingCount: 8
HBD: 4 FractionCSP3: 0.83
AlogP: 4.8 Num_rotatable_bonds: 15
MolWt: 1019.23 Num_heavy_atoms: 72
TPSA: 233.66 NumAromaticRings: 1

Unique Aglycone
AD10685
Formula: C33H46O8

Smiles:
CC(=O)C1C(OC(=O)CC(C)C)C(OC(=O)c2ccccc2)C2(O)C1(C)CCC1C3(C)CCC(O)CC3CCC12O
HBA: 8 RingCount: 5
HBD: 3 FractionCSP3: 0.73
AlogP: 4.23 Num_rotatable_bonds: 6
MolWt: 570.72 Num_heavy_atoms: 41
TPSA: 130.36 NumAromaticRings: 1

Sugarmoiety
SD01107

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