Glycoside
...
GD151828

Name:
Langkocycline B2

Formula:
C59H71O20N

Smiles:
CC1OC(OC2CC(OC3CCC(OC4CC(OC5CCC(OC67C(=O)CC(C)(O)CC6(O)C=Cc6c(O)c8c9c(c(-c%10c[nH]c%11ccccc%10%11)c(=O)oc9c67)C=CC8=O)OC5C)OC(C)C4O)OC3C)OC(C)C2O)CCC1O

Aglycone:
CC1OC(O)CCC1O.CC1OC(O)CCC1O.CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=Cc2c(O)c4c5c(c(-c6c[nH]c7ccccc67)c(=O)oc5c23)C=CC4=O)CCC1O

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

Other Identifiers

Properties
HBA: 21 RingCount: 12
HBD: 7 FractionCSP3: 0.61
AlogP: 5.41 Num_rotatable_bonds: 11
MolWt: 1114.2 Num_heavy_atoms: 80
TPSA: 293.82 NumAromaticRings: 4

Unique Aglycone
AD00171
Formula: C6H12O3

Smiles:
CC1OC(O)CCC1O
HBA: 3 RingCount: 1
HBD: 2 FractionCSP3: 1.0
AlogP: -0.14 Num_rotatable_bonds: 0
MolWt: 132.16 Num_heavy_atoms: 9
TPSA: 49.69 NumAromaticRings: 0
AD50967
Formula: C35H31O10N

Smiles:
CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=Cc2c(O)c4c5c(c(-c6c[nH]c7ccccc67)c(=O)oc5c23)C=CC4=O)CCC1O
HBA: 11 RingCount: 8
HBD: 5 FractionCSP3: 0.34
AlogP: 3.83 Num_rotatable_bonds: 3
MolWt: 625.63 Num_heavy_atoms: 46
TPSA: 179.52 NumAromaticRings: 4

Sugarmoiety
SD00486

CC1OC(O)CC(O)C1O.CC1OC(O)CC(O)C1O