7-Methoxyisomorellinol
PubChem CID: 45269745
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| Compound Synonyms | 7-Methoxyisomorellinol, (1S,2S,17S,19R)-12-hydroxy-19-((Z)-4-hydroxy-3-methylbut-2-enyl)-17-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo(15.4.1.02,15.02,19.04,13.06,11)docosa-4(13),5,9,11,15-pentaene-14,18-dione, (1S,2S,17S,19R)-12-hydroxy-19-[(Z)-4-hydroxy-3-methylbut-2-enyl]-17-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione, CHEMBL541450, 1097190-80-1 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,17S,19R)-12-hydroxy-19-[(Z)-4-hydroxy-3-methylbut-2-enyl]-17-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C34H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJWBQUVKMGEVOU-DHVIFQJVSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.496 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.581 |
| Compound Name | 7-Methoxyisomorellinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.407467485714287 |
| Inchi | InChI=1S/C34H40O8/c1-18(2)9-10-21-27-20(12-13-30(4,5)40-27)25(36)24-26(37)22-15-32(39-8)16-23-31(6,7)42-33(29(32)38,14-11-19(3)17-35)34(22,23)41-28(21)24/h9,11-13,15,23,35-36H,10,14,16-17H2,1-8H3/b19-11-/t23-,32+,33-,34+/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@](C=C4C3=O)(C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\CO)OC)O)C=CC(O2)(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients