Glycoside
...
GD155304

Name:
20-amino-15-[(3-{2-[(diaminomethylidene)amino]ethoxy}-4,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14-({7-formyl-9-hydroxy-11-[(methylamino)methyl]-21-oxaheptacyclo[11.10.1.1¹,²⁰.0²,¹⁵.0³,⁸.0⁹,¹⁴.0¹⁷,²²]pentacosa-3(8),4,6,18-tetraen-6-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:
C70H79O16N5

Smiles:
CNCC1CC2CC34CC5C=CC(CC6C3c3ccc(Cc7c(O)c8c9c(c7OC7OC(C)C(O)C(O)(O)C7OCCNC(=N)N)CC#CC(N)CCC(O)Cc7cccc(c7)C=Cc7c(OC(C)=O)cc(CO)c(c7C9=O)C8=O)c(C=O)c3C(O)(C1)C26)C(C4)O5

Aglycone:
CNCC1CC2CC34CC5C=CC(CC6C3c3ccc(Cc7c(O)c8c9c(c7O)C(=O)c7c(CO)cc(OC(C)=O)c(c7C9=O)C=Cc7cccc(c7)CC(O)CCC(N)C#CC8)c(C=O)c3C(O)(C1)C26)C(C4)O5.N=C(N)NCCO

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

Other Identifiers

Properties
HBA: 21 RingCount: 13
HBD: 14 FractionCSP3: 0.5
AlogP: 4.05 Num_rotatable_bonds: 13
MolWt: 1246.42 Num_heavy_atoms: 91
TPSA: 355.99 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
AD61609
Formula: C61H62O11N2

Smiles:
CNCC1CC2CC34CC5C=CC(CC6C3c3ccc(Cc7c(O)c8c9c(c7O)C(=O)c7c(CO)cc(OC(C)=O)c(c7C9=O)C=Cc7cccc(c7)CC(O)CCC(N)C#CC8)c(C=O)c3C(O)(C1)C26)C(C4)O5
HBA: 13 RingCount: 12
HBD: 8 FractionCSP3: 0.44
AlogP: 6.73 Num_rotatable_bonds: 7
MolWt: 999.17 Num_heavy_atoms: 74
TPSA: 225.94 NumAromaticRings: 4

Sugarmoiety
SD04321

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