Glycoside
...
GD142131

Name:
3-[2,2-diamino-1-(6-{[9-benzyl-15-(2-hydroxyethoxy)-14-methoxy-3-({1H,5H-pyrrolo[3,4-b]pyrrol-5-yl}methyl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)ethoxy]-3-oxopropanoic acid

Formula:
C42H46O14N4

Smiles:
COc1ccc2c(c1OCCO)OC1c3c(Cn4cc5cc[nH]c5c4)cc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OC(Cc3ccccc3)C21

Aglycone:
COc1ccc2c(c1OCCO)OC1c3c(Cn4cc5cc[nH]c5c4)cc(O)cc3OC(Cc3ccccc3)C21.NC(N)COC(=O)CC(=O)O

Sugarmoiety:
OC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 18 RingCount: 8
HBD: 10 FractionCSP3: 0.38
AlogP: 1.43 Num_rotatable_bonds: 15
MolWt: 830.84 Num_heavy_atoms: 60
TPSA: 272.66 NumAromaticRings: 5

Unique Aglycone
AD45165
Formula: C5H10O4N2

Smiles:
NC(N)COC(=O)CC(=O)O
HBA: 6 RingCount: 0
HBD: 5 FractionCSP3: 0.6
AlogP: -1.75 Num_rotatable_bonds: 4
MolWt: 162.14 Num_heavy_atoms: 11
TPSA: 115.64 NumAromaticRings: 0
AD57208
Formula: C32H30O6N2

Smiles:
COc1ccc2c(c1OCCO)OC1c3c(Cn4cc5cc[nH]c5c4)cc(O)cc3OC(Cc3ccccc3)C21
HBA: 8 RingCount: 7
HBD: 3 FractionCSP3: 0.25
AlogP: 5.32 Num_rotatable_bonds: 8
MolWt: 538.6 Num_heavy_atoms: 40
TPSA: 98.1 NumAromaticRings: 5

Sugarmoiety
SD00017

OC1OC(O)C(O)C(O)C1O