Glycoside
GD126938
Name:
5-[(7-{5a,5b,8,8,9,10,11a,13b-octamethyl-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,11bH,13aH,13bH-cyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxy-5-methyloctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triolFormula:
C44H77O8NSmiles:
CC(CC(C)C1CCC2(C)C1CCC1(C)C2C=CC2C3(C)CC(C)C(C)C(C)(C)C3CCC21C)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)COAglycone:
CCCC(C)C1CCC2(C)C1CCC1(C)C2C=CC2C3(C)CC(C)C(C)C(C)(C)C3CCC21C.NC1CC(O)(CO)C(O)C1OSugarmoiety:
OOCC(O)C(O)C(O)OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.95 |
| AlogP: | 4.66 | Num_rotatable_bonds: | 10 |
| MolWt: | 748.1 | Num_heavy_atoms: | 53 |
| TPSA: | 176.86 | NumAromaticRings: | 0 |
Unique Aglycone
AD09500
Formula: C6H13O4N
Smiles:
NC1CC(O)(CO)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 1.0 |
| AlogP: | -2.84 | Num_rotatable_bonds: | 1 |
| MolWt: | 163.17 | Num_heavy_atoms: | 11 |
| TPSA: | 106.94 | NumAromaticRings: | 0 |
AD51381
Formula: C34H58
Smiles:
CCCC(C)C1CCC2(C)C1CCC1(C)C2C=CC2C3(C)CC(C)C(C)C(C)(C)C3CCC21C| HBA: | 0 | RingCount: | 5 |
| HBD: | 0 | FractionCSP3: | 0.94 |
| AlogP: | 10.18 | Num_rotatable_bonds: | 3 |
| MolWt: | 466.84 | Num_heavy_atoms: | 34 |
| TPSA: | 0.0 | NumAromaticRings: | 0 |
