Glycoside
GD145128
Name:
{2-[(6-{3,3b,5-trihydroxy-9a,11a-dimethyl-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2-methylhept-4-en-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acidFormula:
C37H62O16SSmiles:
CC(C)C(C=CC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(OC4OCC(O)C(O)C4O)CC3C(O)CC12O)OC1OCC(O)C(OS(=O)(=O)O)C1OAglycone:
CC(C)C(O)C=CC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O.O=S(=O)(O)OSugarmoiety:
OC1COC(O)C(O)C1O.OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.95 |
| AlogP: | 0.03 | Num_rotatable_bonds: | 10 |
| MolWt: | 794.95 | Num_heavy_atoms: | 54 |
| TPSA: | 262.36 | 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 |
AD02524
Formula: C27H46O5
Smiles:
CC(C)C(O)C=CC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O| HBA: | 5 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.93 |
| AlogP: | 3.27 | Num_rotatable_bonds: | 4 |
| MolWt: | 450.66 | Num_heavy_atoms: | 32 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
