Glycoside
GD141815
Name:
11-hydroxy-2,9-bis(hydroxymethyl)-12-({2-[2-(hydroxymethyl)-4-(1H-imidazol-4-yl)piperidin-4-yl]-5-oxopyrrolidin-3-yl}methyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidFormula:
C49H76O12N4Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6CC(O)=NC6C6(c7cnc[nH]7)CCNC(CO)C6)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6CC(O)=NC6C6(c7cnc[nH]7)CCNC(CO)C6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.86 |
| AlogP: | 2.98 | Num_rotatable_bonds: | 10 |
| MolWt: | 913.16 | Num_heavy_atoms: | 65 |
| TPSA: | 270.67 | NumAromaticRings: | 1 |
Unique Aglycone
AD57102
Formula: C44H68O8N4
Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6CC(O)=NC6C6(c7cnc[nH]7)CCNC(CO)C6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 12 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.84 |
| AlogP: | 4.52 | Num_rotatable_bonds: | 8 |
| MolWt: | 781.05 | Num_heavy_atoms: | 56 |
| TPSA: | 211.75 | NumAromaticRings: | 1 |
