Glycoside
...
GD155105

Name:
Nicandrose A

Formula:
C36H62O15

Smiles:
CCCCCCCCCC(=O)OC1C(OC2(COC(=O)C(C)CC)OC(CO)C(O)C2OC(=O)C(C)CC)OC(CO)C(O)C1OC(=O)C(C)C

Aglycone:
CC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC.CCCCCCCCCC(=O)O

Sugarmoiety:
OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)OC1O

Other Identifiers

Properties
HBA: 15 RingCount: 2
HBD: 4 FractionCSP3: 0.89
AlogP: 2.7 Num_rotatable_bonds: 22
MolWt: 734.88 Num_heavy_atoms: 51
TPSA: 213.81 NumAromaticRings: 0

Unique Aglycone
AD00350
Formula: C4H8O2

Smiles:
CC(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.75
AlogP: 0.73 Num_rotatable_bonds: 1
MolWt: 88.11 Num_heavy_atoms: 6
TPSA: 37.3 NumAromaticRings: 0
AD00363
Formula: C5H10O2

Smiles:
CCC(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.8
AlogP: 1.12 Num_rotatable_bonds: 2
MolWt: 102.13 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD01332
Formula: C10H20O2

Smiles:
CCCCCCCCCC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.9
AlogP: 3.21 Num_rotatable_bonds: 8
MolWt: 172.27 Num_heavy_atoms: 12
TPSA: 37.3 NumAromaticRings: 0
AD17547
Formula: C6H12O2

Smiles:
CCC(C)C(=O)OC
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.83
AlogP: 1.21 Num_rotatable_bonds: 2
MolWt: 116.16 Num_heavy_atoms: 8
TPSA: 26.3 NumAromaticRings: 0

Sugarmoiety
SD02519

OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)OC1O