(1S,4R,6S,7R,8R,11R)-15-hydroxy-13-methoxy-16-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5,7,8-tetramethyl-18-oxapentacyclo[9.7.0.01,7.04,6.012,17]octadeca-12,14,16-triene-2,3-dione
PubChem CID: 162858836
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4R,6S,7R,8R,11R)-15-hydroxy-13-methoxy-16-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5,7,8-tetramethyl-18-oxapentacyclo[9.7.0.01,7.04,6.012,17]octadeca-12,14,16-triene-2,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C32H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEMIDZJNDHSUOP-BQTAGHAMSA-N |
| Fcsp3 | 0.46875 |
| Logs | -6.859 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.619 |
| Compound Name | (1S,4R,6S,7R,8R,11R)-15-hydroxy-13-methoxy-16-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5,7,8-tetramethyl-18-oxapentacyclo[9.7.0.01,7.04,6.012,17]octadeca-12,14,16-triene-2,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.782317707692308 |
| Inchi | InChI=1S/C32H34O7/c1-16-7-13-19-23-22(38-6)15-21(34)24(20(33)14-10-17-8-11-18(37-5)12-9-17)27(23)39-32(19)29(36)26(35)25-28(30(25,2)3)31(16,32)4/h8-12,14-16,19,25,28,34H,7,13H2,1-6H3/t16-,19-,25-,28+,31-,32-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2C3=C(C=C(C(=C3O[C@]24[C@]1([C@H]5[C@H](C5(C)C)C(=O)C4=O)C)C(=O)C=CC6=CC=C(C=C6)OC)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients