(1R,2R,7R,16R,18S)-11-methoxy-6,6,7,20,20-pentamethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4,9,11,14-tetraene-13,17-dione
PubChem CID: 163044557
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,7R,16R,18S)-11-methoxy-6,6,7,20,20-pentamethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4,9,11,14-tetraene-13,17-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C29H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ILLFEJWLJDCBKQ-GQCSENMOSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -5.858 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.012 |
| Compound Name | (1R,2R,7R,16R,18S)-11-methoxy-6,6,7,20,20-pentamethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4,9,11,14-tetraene-13,17-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 478.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.835684142857144 |
| Inchi | InChI=1S/C29H34O6/c1-14(2)9-10-28-25(31)16-11-17-23(30)21-18(32-8)13-19-22(26(4,5)15(3)33-19)24(21)34-29(17,28)20(12-16)27(6,7)35-28/h9,11,13,15-16,20H,10,12H2,1-8H3/t15-,16+,20-,28-,29+/m1/s1 |
| Smiles | C[C@@H]1C(C2=C3C(=C(C=C2O1)OC)C(=O)C4=C[C@H]5C[C@H]6[C@]4(O3)[C@@](C5=O)(OC6(C)C)CC=C(C)C)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients