7,13-Bis(4-hydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol
PubChem CID: 5319217
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,13-bis(4-hydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C30H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYHHLMRXXMJAPQ-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.388 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.339 |
| Compound Name | 7,13-Bis(4-hydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.480974400000002 |
| Inchi | InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)28-20(35)11-18-21(38-28)12-23-25(27(18)36)26-24-19(34)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,20,26,28-29,31-37H,11H2 |
| Smiles | C1C(C(OC2=CC3=C(C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C(=C21)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