Glycoside
GD123328
Name:
6-{[5-carboxy-27-hydroxy-6-(methoxymethyl)-1,8,21,21,26-pentamethyl-17-[(methylamino)methyl]-2-(3-oxopropyl)heptacyclo[16.6.2.1â¸,¹².0²,¹³.0âµ,¹².0¹âµ,²âµ.0²²,²â¶]heptacosa-10,13-dien-20-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidFormula:
C46H69O12NSmiles:
CNCC1CC2C=C3C(CCC=O)(CCC4(C(=O)O)C(COC)CC5(C)CC=CC34C5O)C3(C)CCC4C(C)(C)C(OC5OC(C(=O)O)C(O)C(O)C5O)CC1C4(C)C23Aglycone:
CNCC1CC2C=C3C(CCC=O)(CCC4(C(=O)O)C(COC)CC5(C)CC=CC34C5O)C3(C)CCC4C(C)(C)C(O)CC1C4(C)C23Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.85 |
| AlogP: | 3.95 | Num_rotatable_bonds: | 11 |
| MolWt: | 828.05 | Num_heavy_atoms: | 59 |
| TPSA: | 212.31 | NumAromaticRings: | 0 |
Unique Aglycone
AD49758
Formula: C40H61O6N
Smiles:
CNCC1CC2C=C3C(CCC=O)(CCC4(C(=O)O)C(COC)CC5(C)CC=CC34C5O)C3(C)CCC4C(C)(C)C(O)CC1C4(C)C23| HBA: | 7 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.85 |
| AlogP: | 6.04 | Num_rotatable_bonds: | 8 |
| MolWt: | 651.93 | Num_heavy_atoms: | 47 |
| TPSA: | 116.09 | NumAromaticRings: | 0 |
