Glycoside
...
GD039562

Name:
[(2r,3r,4r,5s,6r)-4-[(2r)-1-[[(2s)-1-[2-[2-[2-[5-[(3as,4s,6ar)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2s,3r,4r,5r,6r)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate

Formula:
C93H155O23N7P2S

Smiles:
CC(=O)N[C@@H]1[C@@H](O[C@@H]2[C@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O[C@@H](C)C(=O)N[C@H](C)C(=O)NCCOCCOCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H](CO)[C@H](O)[C@@H]1O

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)NCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21

Sugarmoiety:
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O

Other Identifiers

Properties
HBA: 30 RingCount: 4
HBD: 13 FractionCSP3: 0.7
AlogP: 14.29 Num_rotatable_bonds: 62
MolWt: 1833.3 Num_heavy_atoms: 126
TPSA: 425.22 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
AD24455
Formula: C22H39O7N5S

Smiles:
CC(O)C(=O)NC(C)C(=O)NCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21
HBA: 12 RingCount: 2
HBD: 6 FractionCSP3: 0.82
AlogP: -1.14 Num_rotatable_bonds: 17
MolWt: 517.65 Num_heavy_atoms: 35
TPSA: 167.12 NumAromaticRings: 0

Sugarmoiety
SD00093

CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O