Glycoside
...
GD123096

Name:
20-amino-15-[(3-{2-[(diaminomethylidene)amino]ethoxy}-4,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14-({2-ethyl-9-formyl-9b-hydroxy-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalen-8-yl}methyl)-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxopentacyclo[23.3.1.1⁸,¹².0⁴,⁹.0¹¹,¹⁶]triaconta-1(28),2,4(9),5,7,11(16),12,14,25(29),26-decaen-18-yn-5-yl acetate

Formula:
C59H66O15N4

Smiles:
CCC1CC2CCc3ccc(Cc4c(O)c5c6c(c4OC4OC(C)C(O)C(O)(O)C4OCCNC(=N)N)CC#CC(N)CCC(O)Cc4cccc(c4)C=Cc4c(OC(C)=O)cc(CO)c(c4C6=O)C5=O)c(C=O)c3C2(O)C1

Aglycone:
CCC1CC2CCc3ccc(Cc4c(O)c5c6c(c4O)C(=O)c4c(CO)cc(OC(C)=O)c(c4C6=O)C=Cc4cccc(c4)CC(O)CCC(N)C#CC5)c(C=O)c3C2(O)C1.N=C(N)NCCO

Sugarmoiety:
CC1OC(O)C(O)C(O)(O)C1O

Other Identifiers

Properties
HBA: 19 RingCount: 9
HBD: 13 FractionCSP3: 0.44
AlogP: 3.33 Num_rotatable_bonds: 12
MolWt: 1071.19 Num_heavy_atoms: 78
TPSA: 334.73 NumAromaticRings: 4

Unique Aglycone
AD44928
Formula: C3H9ON3

Smiles:
N=C(N)NCCO
HBA: 4 RingCount: 0
HBD: 5 FractionCSP3: 0.67
AlogP: -1.54 Num_rotatable_bonds: 2
MolWt: 103.12 Num_heavy_atoms: 7
TPSA: 82.13 NumAromaticRings: 0
AD46463
Formula: C50H49O10N

Smiles:
CCC1CC2CCc3ccc(Cc4c(O)c5c6c(c4O)C(=O)c4c(CO)cc(OC(C)=O)c(c4C6=O)C=Cc4cccc(c4)CC(O)CCC(N)C#CC5)c(C=O)c3C2(O)C1
HBA: 11 RingCount: 8
HBD: 7 FractionCSP3: 0.36
AlogP: 6.0 Num_rotatable_bonds: 6
MolWt: 823.94 Num_heavy_atoms: 61
TPSA: 204.68 NumAromaticRings: 4

Sugarmoiety
SD04321

CC1OC(O)C(O)C(O)(O)C1O