Glycoside
...
GD009152

Name:
None

Formula:
C31H22O8N3Cl2Br

Smiles:
COC1C(COC(=O)CBr)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)C(O)C1O

Aglycone:
COC(=O)CBr.O=C1NC(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21

Sugarmoiety:
COC1C(O)OC(O)C(O)C1O

Other Identifiers

Properties
HBA: 11 RingCount: 7
HBD: 4 FractionCSP3: 0.28
AlogP: 4.19 Num_rotatable_bonds: 5
MolWt: 691.32 Num_heavy_atoms: 43
TPSA: 152.11 NumAromaticRings: 5

Unique Aglycone
AD00980
Formula: C22H9O2N3Cl2

Smiles:
O=C1NC(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21
HBA: 5 RingCount: 6
HBD: 3 FractionCSP3: 0.0
AlogP: 5.15 Num_rotatable_bonds: 0
MolWt: 394.22 Num_heavy_atoms: 27
TPSA: 77.75 NumAromaticRings: 5
AD07206
Formula: C3H5O2Br

Smiles:
COC(=O)CBr
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.55 Num_rotatable_bonds: 1
MolWt: 152.98 Num_heavy_atoms: 6
TPSA: 26.3 NumAromaticRings: 0

Sugarmoiety
SD00685

COC1C(O)OC(O)C(O)C1O