Glycoside
GD109646
Name:
2-[({7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-9a-yl}methylidene)amino]acetonitrileFormula:
C31H44O8N2Smiles:
C[C@@H]1O[C@H](O[C@H]2CC[C@]3(/C=N/CC#N)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1OAglycone:
CC12CCC3C(CCC4(O)CC(O)CCC34C=NCC#N)C1(O)CCC2C1=CC(=O)OC1Sugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.84 |
| AlogP: | 2.17 | Num_rotatable_bonds: | 5 |
| MolWt: | 572.7 | Num_heavy_atoms: | 41 |
| TPSA: | 161.83 | NumAromaticRings: | 0 |
Unique Aglycone
AD44565
Formula: C25H34O5N2
Smiles:
CC12CCC3C(CCC4(O)CC(O)CCC34C=NCC#N)C1(O)CCC2C1=CC(=O)OC1| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.8 |
| AlogP: | 2.29 | Num_rotatable_bonds: | 3 |
| MolWt: | 442.56 | Num_heavy_atoms: | 32 |
| TPSA: | 123.14 | NumAromaticRings: | 0 |
