Glycoside
...
GD014801

Name:
None

Formula:
C69H113O28N13S4

Smiles:
NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@H]3O[C@@H]3O[C@H](CN)[C@H](O)[C@H](O)[C@H]3N)O[C@H]2CSCCOCCSCC(O)CN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CC(O)CSCCOCCSC[C@@H]2O[C@H](O[C@H]3[C@H](N)C[C@@H](N)[C@@H](O[C@@H]5O[C@H](CN)[C@H](O)C[C@H]5N)[C@H]3O)[C@H](O)[C@H](N)[C@H]2O)C4=O)[C@H](N)[C@H](O)[C@H]1O

Aglycone:
CSCCOCCSCC(O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(O)CSCCOCCSC)C3=O.NC1CC(N)C(O)C(O)C1O.NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)CC1O

Sugarmoiety:
NC1C(O)C(O)OC(O)C1O.NCC1OC(O)C(N)CC1O.NCC1OC(OC2C(O)OC(O)C2O)C(N)C(O)C1O.OO

Other Identifiers

Properties
HBA: 41 RingCount: 11
HBD: 34 FractionCSP3: 0.8
AlogP: -11.43 Num_rotatable_bonds: 37
MolWt: 1700.99 Num_heavy_atoms: 114
TPSA: 714.5 NumAromaticRings: 2

Unique Aglycone
AD00009
Formula: C6H14O3N2

Smiles:
NC1CC(N)C(O)C(O)C1O
HBA: 5 RingCount: 1
HBD: 7 FractionCSP3: 1.0
AlogP: -2.87 Num_rotatable_bonds: 0
MolWt: 162.19 Num_heavy_atoms: 11
TPSA: 112.73 NumAromaticRings: 0
AD02993
Formula: C12H26O5N4

Smiles:
NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)CC1O
HBA: 9 RingCount: 2
HBD: 11 FractionCSP3: 1.0
AlogP: -4.09 Num_rotatable_bonds: 3
MolWt: 306.36 Num_heavy_atoms: 21
TPSA: 183.23 NumAromaticRings: 0
AD10347
Formula: C30H38O8N2S4

Smiles:
CSCCOCCSCC(O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(O)CSCCOCCSC)C3=O
HBA: 10 RingCount: 4
HBD: 2 FractionCSP3: 0.53
AlogP: 2.98 Num_rotatable_bonds: 20
MolWt: 682.91 Num_heavy_atoms: 44
TPSA: 133.68 NumAromaticRings: 2

Sugarmoiety
SD01947

NC1C(O)C(O)OC(O)C1O.NCC1OC(O)C(N)CC1O.NCC1OC(OC2C(O)OC(O)C2O)C(N)C(O)C1O.OO