Glycoside
...
GD142161

Name:
Pm100117

Formula:
C82H130O29

Smiles:
CCC(OC1CC(C)(O)C(OC2CC(O)C(OC(=O)C(C)C(OC3CCC(O)C(C)O3)c3ccc4c(c3)C(=O)C=C(C)C4=O)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CCC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)C=CC1C)O2

Aglycone:
CC1=CC(=O)c2cc(C(OC3CCC(O)C(C)O3)C(C)C(=O)O)ccc2C1=O.CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CCC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)C=CC1C)O2

Sugarmoiety:
CC1OC(OC2C(C)OC(O)CC2(C)O)CC(O)C1O

Other Identifiers

Properties
HBA: 29 RingCount: 7
HBD: 15 FractionCSP3: 0.79
AlogP: 4.76 Num_rotatable_bonds: 17
MolWt: 1579.91 Num_heavy_atoms: 111
TPSA: 471.87 NumAromaticRings: 1

Unique Aglycone
AD56130
Formula: C48H86O17

Smiles:
CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CCC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)C=CC1C)O2
HBA: 17 RingCount: 2
HBD: 13 FractionCSP3: 0.88
AlogP: 1.45 Num_rotatable_bonds: 7
MolWt: 935.2 Num_heavy_atoms: 65
TPSA: 315.59 NumAromaticRings: 0
AD56833
Formula: C21H24O7

Smiles:
CC1=CC(=O)c2cc(C(OC3CCC(O)C(C)O3)C(C)C(=O)O)ccc2C1=O
HBA: 7 RingCount: 3
HBD: 2 FractionCSP3: 0.48
AlogP: 2.68 Num_rotatable_bonds: 5
MolWt: 388.42 Num_heavy_atoms: 28
TPSA: 110.13 NumAromaticRings: 1

Sugarmoiety
SD08646

CC1OC(OC2C(C)OC(O)CC2(C)O)CC(O)C1O