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| SMILES: | O1C(C)C(OC2OC(C)C(O)C(OC(=O)C)C2)C(O)CC1OC1C(OC(OC2CC3CCC4C( CCC5(C)C(CCC45O)C4=CC(OC4)=O)C3(CC2)C)CC1O)C |
| InChI: | InChI=1/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22+,23+,26-,27-,28-,29+,30-,31+,32+,33-,35-,36-,37+,38-,39-,40-,41-,42+,43+/m1/s1 |
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Potential Energy Epot(MMFF94)=261.351 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 806.987 g/mol | logS: -7.00658 | SlogP: 3.8181 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0572188 | Sterimol/B1: 2.58341 | Sterimol/B2: 7.42345 | Sterimol/B3: 8.36068 | |||
| Sterimol/B4: 8.59055 | Sterimol/L: 26.0769 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1155.97 | Positive charged surface: 843.853 | Negative charged surface: 312.116 | Volume: 756.25 | |||
| Hydrophobic surface: 792.137 | Hydrophilic surface: 363.833 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 20 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.