Glycoside
GD135964
Name:
{6-[(6-{2,3,3b,5,7-pentahydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-3-methylhept-4-en-1-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acidFormula:
C33H56O14SSmiles:
CC(C=CC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O)CCOC1OC(CO)C(OS(=O)(=O)O)C(O)C1OAglycone:
CC(C=CC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O)CCO.O=S(=O)(O)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.94 |
| AlogP: | -0.1 | Num_rotatable_bonds: | 10 |
| MolWt: | 708.86 | Num_heavy_atoms: | 48 |
| TPSA: | 243.9 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD54964
Formula: C27H46O6
Smiles:
CC(C=CC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O)CCO| HBA: | 6 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.93 |
| AlogP: | 2.24 | Num_rotatable_bonds: | 5 |
| MolWt: | 466.66 | Num_heavy_atoms: | 33 |
| TPSA: | 121.38 | NumAromaticRings: | 0 |
