(1R,3S,7S,10R,15R,17S,18R,21S,22R,23R,25R,29R)-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
PubChem CID: 12080814
Connections displayed (default: 10).
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3S,7S,10R,15R,17S,18R,21S,22R,23R,25R,29R)-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C29H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKRDQUNBIWYNSG-SPYPFQIRSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.511 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.439 |
| Compound Name | (1R,3S,7S,10R,15R,17S,18R,21S,22R,23R,25R,29R)-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.138008400000002 |
| Inchi | InChI=1S/C29H34O9/c1-12-18-20-19(13(2)24(33)34-20)37-29-21(18)26(5,22(12)31)8-9-27(38-29)11-28-15(7-6-14(27)23(29)32)25(3,4)35-16(28)10-17(30)36-28/h6,12-13,15-16,18-21H,7-11H2,1-5H3/t12-,13-,15-,16+,18+,19+,20+,21-,26-,27-,28+,29-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H]3[C@H]([C@H](C(=O)O3)C)O[C@]45[C@H]2[C@](C1=O)(CC[C@@]6(O4)C[C@]78[C@H](CC=C6C5=O)C(O[C@H]7CC(=O)O8)(C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients