16-Methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,17,24-triol
PubChem CID: 155521824
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| Compound Synonyms | CHEMBL4451378 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,17,24-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C29H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNCLGDKATROYGB-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -4.82 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.315 |
| Compound Name | 16-Methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-5,17,24-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.203089341176472 |
| Inchi | InChI=1S/C29H26O5/c1-33-29-27(32)15-20-3-2-19-7-12-25(26(31)14-19)24-13-9-22(30)17-21(24)8-4-18-5-10-23(11-6-18)34-28(29)16-20/h5-7,9-17,30-32H,2-4,8H2,1H3 |
| Smiles | COC1=C(C=C2CCC3=CC(=C(C=C3)C4=C(CCC5=CC=C(C=C5)OC1=C2)C=C(C=C4)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lunularia Cruciata (Plant) Rel Props:Source_db:cmaup_ingredients