17-(6-Hydroxy-2,3-dihydro-1-benzofuran-2-yl)-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
PubChem CID: 5319927
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(6-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C40H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWJNBDPWNPRUSK-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.91 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.1 |
| Compound Name | 17-(6-Hydroxy-2,3-dihydro-1-benzofuran-2-yl)-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 644.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.557864 |
| Inchi | InChI=1S/C40H36O8/c1-20-12-28-26-8-7-25(42)18-34(26)46-40(19-22-5-9-30(43)27-10-11-39(2,3)48-38(22)27)37(28)29(13-20)36-31(44)14-23(16-35(36)47-40)32-15-21-4-6-24(41)17-33(21)45-32/h4-11,13-14,16-18,28-29,32,37,41-44H,12,15,19H2,1-3H3 |
| Smiles | CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6CC7=C(O6)C=C(C=C7)O)CC8=C9C(=C(C=C8)O)C=CC(O9)(C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients