Glycoside
GD129837
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]-19-oxahexacyclo[11.8.1.1¹,¹â¸.0²,¹âµ.0³,â¸.0â¹,¹â´]tricosa-3(8),4,6-trien-6-yl}methyl)-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxopentacyclo[23.3.1.1â¸,¹².0â´,â¹.0¹¹,¹â¶]triaconta-1(28),2,4(9),5,7,11(16),12,14,25(29),26-decaen-18-yn-5-yl acetateFormula:
C68H79O16N5Smiles:
CNCC1CC2CC34CCOC(CCC5C3c3ccc(Cc6c(O)c7c8c(c6OC6OC(C)C(O)C(O)(O)C6OCCNC(=N)N)CC#CC(N)CCC(O)Cc6cccc(c6)C=Cc6c(OC(C)=O)cc(CO)c(c6C8=O)C7=O)c(C=O)c3C(O)(C1)C25)C4Aglycone:
CNCC1CC2CC34CCOC(CCC5C3c3ccc(Cc6c(O)c7c8c(c6O)C(=O)c6c(CO)cc(OC(C)=O)c(c6C8=O)C=Cc6cccc(c6)CC(O)CCC(N)C#CC7)c(C=O)c3C(O)(C1)C25)C4.N=C(N)NCCOSugarmoiety:
CC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 12 |
| HBD: | 14 | FractionCSP3: | 0.51 |
| AlogP: | 3.89 | Num_rotatable_bonds: | 13 |
| MolWt: | 1222.4 | Num_heavy_atoms: | 89 |
| 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 |
AD52599
Formula: C59H62O11N2
Smiles:
CNCC1CC2CC34CCOC(CCC5C3c3ccc(Cc6c(O)c7c8c(c6O)C(=O)c6c(CO)cc(OC(C)=O)c(c6C8=O)C=Cc6cccc(c6)CC(O)CCC(N)C#CC7)c(C=O)c3C(O)(C1)C25)C4| HBA: | 13 | RingCount: | 11 |
| HBD: | 8 | FractionCSP3: | 0.46 |
| AlogP: | 6.56 | Num_rotatable_bonds: | 7 |
| MolWt: | 975.15 | Num_heavy_atoms: | 72 |
| TPSA: | 225.94 | NumAromaticRings: | 4 |
