Glycoside
GD130471
Name:
12a-cyclohexyl-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9-tetramethyl-12-[(5-oxopyrrolidin-3-yl)methyl]-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:
C45H71O11NSmiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C6CCCCC6)C(CC6CN=C(O)C6)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C6CCCCC6)C(CC6CN=C(O)C6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.91 |
| AlogP: | 4.77 | Num_rotatable_bonds: | 8 |
| MolWt: | 802.06 | Num_heavy_atoms: | 57 |
| TPSA: | 209.73 | NumAromaticRings: | 0 |
Unique Aglycone
AD52875
Formula: C40H63O7N
Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C6CCCCC6)C(CC6CN=C(O)C6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 8 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.9 |
| AlogP: | 6.3 | Num_rotatable_bonds: | 6 |
| MolWt: | 669.94 | Num_heavy_atoms: | 48 |
| TPSA: | 150.81 | NumAromaticRings: | 0 |
