Glycoside
GD134988
Name:
N-{6-[(17-{[5-(acetyloxy)-4-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-formyl-5,27-dihydroxy-8,12,18,20,22-pentamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,â¶.0¹³,²².0¹â¶,²¹]heptacosa-3,7,11,14,24(27)-pentaen-9-yl)oxy]-4-amino-2,4-dimethyloxan-3-yl}methoxycarboximidic acidFormula:
C67H98O22N2Smiles:
COC(O)=NC1C(C)OC(OC2CC=C(C)C3C=CC4C(OC5CC(OC6CCC(OC7CC(O)C(OC8CCC(O)C(C)O8)C(C)O7)C(C)O6)C(OC(C)=O)C(C)O5)C(C)CC(C)C4C3(C)C(=O)C3=C(O)C4(CC(C=O)=CC(O)C4C=C2C)OC3=O)CC1(C)NAglycone:
CC1OC(O)CCC1O.CC1OC(O)CCC1O.COC(O)=NC1C(C)OC(OC2CC=C(C)C3C=CC4C(O)C(C)CC(C)C4C3(C)C(=O)C3=C(O)C4(CC(C=O)=CC(O)C4C=C2C)OC3=O)CC1(C)NSugarmoiety:
CC(=O)OC1C(O)CC(O)OC1C.CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 10 |
| HBD: | 7 | FractionCSP3: | 0.78 |
| AlogP: | 6.25 | Num_rotatable_bonds: | 13 |
| MolWt: | 1283.51 | Num_heavy_atoms: | 91 |
| TPSA: | 327.8 | 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 |
AD45778
Formula: C41H56O11N2
Smiles:
COC(O)=NC1C(C)OC(OC2CC=C(C)C3C=CC4C(O)C(C)CC(C)C4C3(C)C(=O)C3=C(O)C4(CC(C=O)=CC(O)C4C=C2C)OC3=O)CC1(C)N| HBA: | 13 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.66 |
| AlogP: | 4.09 | Num_rotatable_bonds: | 4 |
| MolWt: | 752.9 | Num_heavy_atoms: | 54 |
| TPSA: | 207.43 | NumAromaticRings: | 0 |
