2,15-Dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,8,17-tetrol
PubChem CID: 5319273
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| Compound Synonyms | CHEMBL5279154, BDBM50615507, 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,8,17-tetrol 1 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,8,17-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C28H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJNMMLUSUMUVMX-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.346 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.688 |
| Compound Name | 2,15-Dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,8,17-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.537915741176472 |
| Inchi | InChI=1S/C28H24O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,24,29-32H,7,10,14H2 |
| Smiles | C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marchantia Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients