Glycoside
GD139495
Name:
4-hydroxy-2,9-bis(hydroxymethyl)-13-(3-hydroxypropyl)-2,6a,6b,9,12a-pentamethyl-11-({4-[(methylamino)methyl]phenyl}methoxy)-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:
C47H73O12NSmiles:
CNCc1ccc(COC2CC3(C)C(CCC4(C)C3C(CCCO)C=C3C5CC(C)(CO)CC(O)C5(C(=O)O)CCC34C)C(C)(CO)C2OC2OCC(O)C(O)C2O)cc1Aglycone:
CNCc1ccc(COC2CC3(C)C(CCC4(C)C3C(CCCO)C=C3C5CC(C)(CO)CC(O)C5(C(=O)O)CCC34C)C(C)(CO)C2O)cc1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.81 |
| AlogP: | 3.53 | Num_rotatable_bonds: | 13 |
| MolWt: | 844.1 | Num_heavy_atoms: | 60 |
| TPSA: | 218.63 | NumAromaticRings: | 1 |
Unique Aglycone
AD56248
Formula: C42H65O8N
Smiles:
CNCc1ccc(COC2CC3(C)C(CCC4(C)C3C(CCCO)C=C3C5CC(C)(CO)CC(O)C5(C(=O)O)CCC34C)C(C)(CO)C2O)cc1| HBA: | 9 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.79 |
| AlogP: | 5.06 | Num_rotatable_bonds: | 11 |
| MolWt: | 711.98 | Num_heavy_atoms: | 51 |
| TPSA: | 159.71 | NumAromaticRings: | 1 |
