Glycoside
...
GD154081

Name:
9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl N-[2-({4-[(2-{[2-(9-{[4-({3-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}nonanamido)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]butyl}amino)ethyl]carbamate

Formula:
C91H153O41N5

Smiles:
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(O)=NCCNCCCCNc5c(NCCN=C(O)CCCCCCCCOC6OC(COC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6O)c(=O)c5=O)CCC4(C)C3CCC12C

Aglycone:
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(O)=NCCNCCCCNc5c(NCCN=C(O)CCCCCCCCO)c(=O)c5=O)CCC4(C)C3CCC12C

Sugarmoiety:
OCC1OC(OC2C(O)C(CO)OC(OCC3OC(O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 46 RingCount: 12
HBD: 27 FractionCSP3: 0.91
AlogP: -5.73 Num_rotatable_bonds: 48
MolWt: 1973.22 Num_heavy_atoms: 137
TPSA: 718.92 NumAromaticRings: 1

Unique Aglycone
AD61239
Formula: C49H83O6N5

Smiles:
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(O)=NCCNCCCCNc5c(NCCN=C(O)CCCCCCCCO)c(=O)c5=O)CCC4(C)C3CCC12C
HBA: 11 RingCount: 5
HBD: 6 FractionCSP3: 0.84
AlogP: 9.5 Num_rotatable_bonds: 27
MolWt: 838.23 Num_heavy_atoms: 60
TPSA: 164.87 NumAromaticRings: 1

Sugarmoiety
SD10202

OCC1OC(OC2C(O)C(CO)OC(OCC3OC(O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C2O)C(O)C(O)C1O