Glycoside
...
GD136565

Name:
17-[(5-{[4-(3-bromo-6-methoxy-2-methylbenzoyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]-28-hydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid

Formula:
C50H63O16Br

Smiles:
COc1ccc(Br)c(C)c1C(=O)OC1CC(OC2C(O)CC(OC3CCCC4C3C=CC3CCCCC=CC5C=C(C(=O)O)C(C)CC56OC(=O)C(=C6O)OC(=O)C34C)OC2C)OC(C)C1O

Aglycone:
CC1CC23OC(=O)C(=C2O)OC(=O)C2(C)C(C=CC4C(O)CCCC42)CCCCC=CC3C=C1C(=O)O.COc1ccc(Br)c(C)c1C(=O)O

Sugarmoiety:
CC1OC(OC2C(O)CC(O)OC2C)CC(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 8
HBD: 4 FractionCSP3: 0.64
AlogP: 7.07 Num_rotatable_bonds: 8
MolWt: 999.94 Num_heavy_atoms: 67
TPSA: 223.04 NumAromaticRings: 1

Unique Aglycone
AD22945
Formula: C29H36O8

Smiles:
CC1CC23OC(=O)C(=C2O)OC(=O)C2(C)C(C=CC4C(O)CCCC42)CCCCC=CC3C=C1C(=O)O
HBA: 8 RingCount: 5
HBD: 3 FractionCSP3: 0.62
AlogP: 4.36 Num_rotatable_bonds: 1
MolWt: 512.6 Num_heavy_atoms: 37
TPSA: 130.36 NumAromaticRings: 0
AD55206
Formula: C9H9O3Br

Smiles:
COc1ccc(Br)c(C)c1C(=O)O
HBA: 3 RingCount: 1
HBD: 1 FractionCSP3: 0.22
AlogP: 2.46 Num_rotatable_bonds: 2
MolWt: 245.07 Num_heavy_atoms: 13
TPSA: 46.53 NumAromaticRings: 1

Sugarmoiety
SD00663

CC1OC(OC2C(O)CC(O)OC2C)CC(O)C1O