Glycoside
...
GD114795

Name:
20-amino-15-[(6-cyclopentyl-3-{2-[(diaminomethylidene)amino]ethoxy}-4,4,5-trihydroxyoxan-2-yl)oxy]-14-({3-formyl-1-hydroxy-13-[(methylamino)methyl]-9-(2-oxoethyl)tetracyclo[6.6.2.0²,⁷.0¹¹,¹⁵]hexadeca-2(7),3,5-trien-4-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:
C68H79O16N5

Smiles:
CNCC1CC2CC(CC=O)C3CC2C(O)(C1)c1c3ccc(Cc2c(O)c3c4c(c2OC2OC(C5CCCC5)C(O)C(O)(O)C2OCCNC(=N)N)CC#CC(N)CCC(O)Cc2cccc(c2)C=Cc2c(OC(C)=O)cc(CO)c(c2C4=O)C3=O)c1C=O

Aglycone:
C1CCCC1.CNCC1CC2CC(CC=O)C3CC2C(O)(C1)c1c3ccc(Cc2c(O)c3c4c(c2O)C(=O)c2c(CO)cc(OC(C)=O)c(c2C4=O)C=Cc2cccc(c2)CC(O)CCC(N)C#CC3)c1C=O.N=C(N)NCCO

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

Other Identifiers

Properties
HBA: 21 RingCount: 11
HBD: 14 FractionCSP3: 0.5
AlogP: 4.08 Num_rotatable_bonds: 16
MolWt: 1222.4 Num_heavy_atoms: 89
TPSA: 363.83 NumAromaticRings: 4

Unique Aglycone
AD44927
Formula: C55H56O11N2

Smiles:
CNCC1CC2CC(CC=O)C3CC2C(O)(C1)c1c3ccc(Cc2c(O)c3c4c(c2O)C(=O)c2c(CO)cc(OC(C)=O)c(c2C4=O)C=Cc2cccc(c2)CC(O)CCC(N)C#CC3)c1C=O
HBA: 13 RingCount: 9
HBD: 8 FractionCSP3: 0.4
AlogP: 5.58 Num_rotatable_bonds: 9
MolWt: 921.06 Num_heavy_atoms: 68
TPSA: 233.78 NumAromaticRings: 4
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
AD45286
Formula: C5H10

Smiles:
C1CCCC1
HBA: 0 RingCount: 1
HBD: 0 FractionCSP3: 1.0
AlogP: 1.95 Num_rotatable_bonds: 0
MolWt: 70.14 Num_heavy_atoms: 5
TPSA: 0.0 NumAromaticRings: 0

Sugarmoiety
SD04461

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