Glycoside
...
GD150955

Name:
2-[2-(2-{2-[2-(2-aminoacetamido)acetamido]acetamido}acetamido)acetamido]-6-[4-carbamoyl-2-(2-{2-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[hydroxy({hydroxy[(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxy]phosphoryl}oxy)phosphoryl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]propanamido}propanamido)butanamido]-6-({1-[(1-carboxyethyl)carbamoyl]ethyl}carbamoyl)hexanoic acid

Formula:
C105H172O32N14P2

Smiles:
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C(OC(C)C(O)=NC(C)C(O)=NC(CCC(=N)O)C(O)=NC(CCCC(N=C(O)CN=C(O)CN=C(O)CN=C(O)CN=C(O)CN)C(=O)O)C(O)=NC(C)C(O)=NC(C)C(=O)O)C1N=C(C)O

Aglycone:
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O.CC(O)C(O)=NC(C)C(O)=NC(CCC(=N)O)C(O)=NC(CCCC(N=C(O)CN=C(O)CN=C(O)CN=C(O)CN=C(O)CN)C(=O)O)C(O)=NC(C)C(O)=NC(C)C(=O)O

Sugarmoiety:
CC(O)=NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C1O

Other Identifiers

Properties
HBA: 46 RingCount: 2
HBD: 24 FractionCSP3: 0.65
AlogP: 17.92 Num_rotatable_bonds: 74
MolWt: 2204.54 Num_heavy_atoms: 153
TPSA: 755.91 NumAromaticRings: 0

Unique Aglycone
AD24454
Formula: C55H92O7P2

Smiles:
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O
HBA: 7 RingCount: 0
HBD: 3 FractionCSP3: 0.6
AlogP: 18.44 Num_rotatable_bonds: 35
MolWt: 927.28 Num_heavy_atoms: 64
TPSA: 113.29 NumAromaticRings: 0
AD60252
Formula: C34H56O16N12

Smiles:
CC(O)C(O)=NC(C)C(O)=NC(CCC(=N)O)C(O)=NC(CCCC(N=C(O)CN=C(O)CN=C(O)CN=C(O)CN=C(O)CN)C(=O)O)C(O)=NC(C)C(O)=NC(C)C(=O)O
HBA: 28 RingCount: 0
HBD: 17 FractionCSP3: 0.62
AlogP: 0.82 Num_rotatable_bonds: 29
MolWt: 888.89 Num_heavy_atoms: 62
TPSA: 490.83 NumAromaticRings: 0

Sugarmoiety
SD04412

CC(O)=NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C1O