Glycoside
...
GD149039

Name:
12-[(5-{[4-(3-bromo-6-methoxy-2-methylbenzoyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]-28-hydroxy-7,26-dimethyl-3,6-dioxo-2,5-dioxapentacyclo[21.3.1.1¹,⁴.0⁷,¹⁶.0⁸,¹³]octacosa-4(28),14,21,24-tetraene-25-carboxylic acid

Formula:
C50H63O16Br

Smiles:
COc1ccc(Br)c(C)c1C(=O)OC1CC(OC2C(O)CC(OC3CCCC4C3C=CC3CCCCC=CC5C=C(C(=O)O)C(C)C6(C5)OC(=O)C(=C6O)OC(=O)C34C)OC2C)OC(C)C1O

Aglycone:
CC1C(C(=O)O)=CC2C=CCCCCC3C=CC4C(O)CCCC4C3(C)C(=O)OC3=C(O)C1(C2)OC3=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
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
AD59603
Formula: C29H36O8

Smiles:
CC1C(C(=O)O)=CC2C=CCCCCC3C=CC4C(O)CCCC4C3(C)C(=O)OC3=C(O)C1(C2)OC3=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

Sugarmoiety
SD00663

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