Glycoside
...
GD141331

Name:
tetrocarcin q

Formula:
C68H98O26N2

Smiles:
COC(=O)C1OC(OC2CC=C(C)C3C=CC4C(OC5CC(OC6CCC(OC7CC(O)C(OC8CCC(O)C(C)O8)C(C)O7)C(C)O6)C(OC(C)=O)C(COC(C)=O)O5)C(C)CC(C)C4C3(C)C(O)=C3C(=O)OC4(CC(C=O)=CC(O)C4C=C2C)C3=O)CC(C)([NH+]([O-])O)C1N

Aglycone:
CC1OC(O)CCC1O.CC1OC(O)CCC1O.COC(=O)C1OC(OC2CC=C(C)C3C=CC4C(O)C(C)CC(C)C4C3(C)C(O)=C3C(=O)OC4(CC(C=O)=CC(O)C4C=C2C)C3=O)CC(C)([NH+]([O-])O)C1N.COC(C)=O

Sugarmoiety:
CC(=O)OCC1OC(O)CC(O)O1.CC1OC(O)CC(O)C1O

Other Identifiers

Properties
HBA: 28 RingCount: 10
HBD: 8 FractionCSP3: 0.76
AlogP: 3.15 Num_rotatable_bonds: 16
MolWt: 1359.52 Num_heavy_atoms: 96
TPSA: 386.31 NumAromaticRings: 0

Unique Aglycone
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
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
AD56946
Formula: C40H54O13N2

Smiles:
COC(=O)C1OC(OC2CC=C(C)C3C=CC4C(O)C(C)CC(C)C4C3(C)C(O)=C3C(=O)OC4(CC(C=O)=CC(O)C4C=C2C)C3=O)CC(C)([NH+]([O-])O)C1N
HBA: 15 RingCount: 6
HBD: 7 FractionCSP3: 0.65
AlogP: 1.46 Num_rotatable_bonds: 5
MolWt: 770.87 Num_heavy_atoms: 55
TPSA: 239.64 NumAromaticRings: 0

Sugarmoiety
SD06788

CC(=O)OCC1OC(O)CC(O)O1.CC1OC(O)CC(O)C1O