5,13-Bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol
PubChem CID: 5319216
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C30H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKXKFHMENKJIBJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.494 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.892 |
| Compound Name | 5,13-Bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.613665215384618 |
| Inchi | InChI=1S/C30H24O9/c31-17-6-1-14(2-7-17)27-21(35)11-15-3-10-22-25(28(15)37-27)26-24-20(34)12-19(33)13-23(24)39-30(38-22,29(26)36)16-4-8-18(32)9-5-16/h1-10,12-13,21,26-27,29,31-36H,11H2 |
| Smiles | C1C(C(OC2=C1C=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients