Glycoside
...
GD038125

Name:
phosphorylated josamycin

Formula:
C42H74O18NP

Smiles:
CO[C@H]1[C@@H](OC(C)=O)CC(=O)O[C@H](C)CCC=CC[C@@H](O)[C@@H](C)C[C@@H](CCO)[C@H]1O[C@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1OP(=O)(O)O

Aglycone:
CC(C)CC(=O)O.COC1C(OC(C)=O)CC(=O)OC(C)CCC=CCC(O)C(C)CC(CCO)C1O.O=P(O)(O)O

Sugarmoiety:
CC1OC(O)C(O)C(N(C)C)C1OC1CC(C)(O)C(O)C(C)O1

Other Identifiers

Properties
HBA: 19 RingCount: 3
HBD: 5 FractionCSP3: 0.88
AlogP: 3.15 Num_rotatable_bonds: 14
MolWt: 912.02 Num_heavy_atoms: 62
TPSA: 255.74 NumAromaticRings: 0

Unique Aglycone
AD00019
Formula: H3O4P

Smiles:
O=P(O)(O)O
HBA: 4 RingCount: 0
HBD: 3 FractionCSP3: 0.0
AlogP: -0.93 Num_rotatable_bonds: 0
MolWt: 97.99 Num_heavy_atoms: 5
TPSA: 77.76 NumAromaticRings: 0
AD00281
Formula: C5H10O2

Smiles:
CC(C)CC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.8
AlogP: 1.12 Num_rotatable_bonds: 2
MolWt: 102.13 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD23865
Formula: C22H38O8

Smiles:
COC1C(OC(C)=O)CC(=O)OC(C)CCC=CCC(O)C(C)CC(CCO)C1O
HBA: 8 RingCount: 1
HBD: 3 FractionCSP3: 0.82
AlogP: 1.74 Num_rotatable_bonds: 4
MolWt: 430.54 Num_heavy_atoms: 30
TPSA: 122.52 NumAromaticRings: 0

Sugarmoiety
SD00067

CC1OC(O)C(O)C(N(C)C)C1OC1CC(C)(O)C(O)C(C)O1