Marchantin A Trimethyl Ether
PubChem CID: 10457959
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| Compound Synonyms | marchantin A trimethyl ether, 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene, 4,5,17-trimethoxy-2,15-dioxapentacyclo(22.2.2.13,7.110,14.016,21)triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene, CHEMBL463761 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Molecular Formula | C31H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNMUZWBJUZBJLP-UHFFFAOYSA-N |
| Fcsp3 | 0.2258064516129032 |
| Logs | -7.696 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.561 |
| Compound Name | Marchantin A Trimethyl Ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.7893045333333335 |
| Inchi | InChI=1S/C31H30O5/c1-32-27-9-5-7-24-15-12-21-13-16-25(17-14-21)35-29-20-23(19-28(33-2)31(29)34-3)11-10-22-6-4-8-26(18-22)36-30(24)27/h4-9,13-14,16-20H,10-12,15H2,1-3H3 |
| Smiles | COC1=CC=CC2=C1OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC)OC)OC5=CC=C(CC2)C=C5 |
| 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