Glycoside
GD116028
Name:
2-[(6-{[6-({6-[7'-(1-{1,7-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}ethoxy)-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl)oxy]-4-methoxy-6-methyloxane-3,5-diolFormula:
C61H100O22Smiles:
COC1CC2(COC3CC(OC(C)C4(O)CCC5C6CC=C7CC(O)CCC7(C)C6CCC54C)OC(C)C3OO2)OC(C)C1OC1CC(O)C(OC2CCC(OC3CC(OC)C(OC4OC(C)C(O)C(OC)C4O)C(C)O3)C(C)O2)C(C)O1Aglycone:
CC1OC(O)CCC1O.COC1CC2(COC3CC(OC(C)C4(O)CCC5C6CC=C7CC(O)CCC7(C)C6CCC54C)OC(C)C3OO2)OC(C)C1OSugarmoiety:
COC1CC(OC2CCC(OC3C(O)CC(O)OC3C)OC2C)OC(C)C1O.COOOOOther Identifiers
Properties
| HBA: | 22 | RingCount: | 11 |
| HBD: | 5 | FractionCSP3: | 0.97 |
| AlogP: | 5.01 | Num_rotatable_bonds: | 14 |
| MolWt: | 1185.45 | Num_heavy_atoms: | 83 |
| TPSA: | 258.06 | NumAromaticRings: | 0 |
Unique Aglycone
AD00171
Formula: C6H12O3
Smiles:
CC1OC(O)CCC1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 0 |
| MolWt: | 132.16 | Num_heavy_atoms: | 9 |
| TPSA: | 49.69 | NumAromaticRings: | 0 |
AD46009
Formula: C35H56O10
Smiles:
COC1CC2(COC3CC(OC(C)C4(O)CCC5C6CC=C7CC(O)CCC7(C)C6CCC54C)OC(C)C3OO2)OC(C)C1O| HBA: | 10 | RingCount: | 7 |
| HBD: | 3 | FractionCSP3: | 0.94 |
| AlogP: | 4.18 | Num_rotatable_bonds: | 4 |
| MolWt: | 636.82 | Num_heavy_atoms: | 45 |
| TPSA: | 125.3 | NumAromaticRings: | 0 |
