(1R,14R)-3-methoxy-7,7,19,19-tetramethyl-8,12,20,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-2(11),3,5,9,15(24),16(21),17,22-octaene
PubChem CID: 45273106
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| Compound Synonyms | CHEMBL556468 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,14R)-3-methoxy-7,7,19,19-tetramethyl-8,12,20,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-2(11),3,5,9,15(24),16(21),17,22-octaene |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C26H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHRTXQBCJYLRQW-UPCLLVRISA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -4.343 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.425 |
| Compound Name | (1R,14R)-3-methoxy-7,7,19,19-tetramethyl-8,12,20,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-2(11),3,5,9,15(24),16(21),17,22-octaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.685383412903226 |
| Inchi | InChI=1S/C26H26O5/c1-25(2)10-8-14-17(30-25)6-7-18-21(14)16-13-28-20-12-19-15(9-11-26(3,4)31-19)23(27-5)22(20)24(16)29-18/h6-12,16,24H,13H2,1-5H3/t16-,24+/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2[C@@H]4COC5=C([C@@H]4O3)C(=C6C=CC(OC6=C5)(C)C)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients