Glycoside
GD039258
Name:
[(2~{r},3~{r},4~{r},5~{s},6~{s})-2-[[(1~{r},3~{s},5~{s},8~{r},9~{s},10~{r},11~{r},13~{r},14~{s},17~{r})-10-(hydroxymethyl)-13-methyl-1,5,11,14-tetrakis(oxidanyl)-17-(5-oxidanylidene-2~{h}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{h}-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,5-bis(oxidanyl)oxan-4-yl] anthracene-9-carboxylateFormula:
C44H52O13Smiles:
C[C@H]1O[C@H](O[C@@H]2C[C@@H](O)[C@]3(CO)[C@@H]4[C@H](CC[C@@]3(O)C2)[C@]2(O)CC[C@@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4O)[C@H](O)[C@H](OC(=O)c2c3ccccc3cc3ccccc23)[C@@H]1OAglycone:
CC12CC(O)C3C(CCC4(O)CC(O)CC(O)C34CO)C1(O)CCC2C1=CC(=O)OC1.O=C(O)c1c2ccccc2cc2ccccc12Sugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 9 |
| HBD: | 7 | FractionCSP3: | 0.59 |
| AlogP: | 2.66 | Num_rotatable_bonds: | 6 |
| MolWt: | 788.89 | Num_heavy_atoms: | 57 |
| TPSA: | 212.67 | NumAromaticRings: | 3 |
Unique Aglycone
AD01013
Formula: C23H34O8
Smiles:
CC12CC(O)C3C(CCC4(O)CC(O)CC(O)C34CO)C1(O)CCC2C1=CC(=O)OC1| HBA: | 8 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.87 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 438.52 | Num_heavy_atoms: | 31 |
| TPSA: | 147.68 | NumAromaticRings: | 0 |
AD24322
Formula: C15H10O2
Smiles:
O=C(O)c1c2ccccc2cc2ccccc12| HBA: | 2 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 3.69 | Num_rotatable_bonds: | 1 |
| MolWt: | 222.24 | Num_heavy_atoms: | 17 |
| TPSA: | 37.3 | NumAromaticRings: | 3 |
