(+)-Boehmenan X
PubChem CID: 49831447
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| Compound Synonyms | (+)-Boehmenan X, CHEBI:70665, Q27138997 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C39H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXKFYMOZFCYESW-PSQUMQRJSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.77 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.053 |
| Compound Name | (+)-Boehmenan X |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 682.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.5678764 |
| Inchi | InChI=1S/C39H38O11/c1-45-33-20-25(8-14-31(33)41)10-17-36(43)48-18-4-5-26-19-29-30(23-49-37(44)16-9-24-6-12-28(40)13-7-24)38(50-39(29)35(21-26)47-3)27-11-15-32(42)34(22-27)46-2/h6-17,19-22,30,38,40-42H,4-5,18,23H2,1-3H3/b16-9+,17-10+/t30-,38+/m1/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)/C=C/C3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)CCCOC(=O)/C=C/C5=CC(=C(C=C5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Durio Carinatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Durio Oxleyanus (Plant) Rel Props:Source_db:cmaup_ingredients