Sauchinone
PubChem CID: 11725801
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| Compound Synonyms | sauchinone, 177931-17-8, (1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,18-tetraen-17-one, (5aR,5a1R,7R,8S,8aR,14aS)-7,8-Dimethyl-5a,5a1,6,7,8,8a-hexahydro-5H-benzo[kl]bis([1,3]dioxolo)[4,5-b:4',5'-g]xanthen-5-one, (1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo(10.10.1.01,19.03,11.05,9.016,23)tricosa-3,5(9),10,18-tetraen-17-one, MFCD08702698, Sauchinone (Standard), CHEMBL520054, SCHEMBL1498622, HY-N0613R, DTXSID701318550, HY-N0613, MSK158028, s9406, AKOS030631736, CCG-268111, FS73944, AC-34741, AS-77171, CS-0009611, (1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.0(1),(1)?.0(3),(1)(1).0?,?.0(1)?,(2)(3)]tricosa-3(11),4,9,18-tetraen-17-one |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,18-tetraen-17-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMTJIWUFFXGFHH-WPAOEJHSSA-N |
| Fcsp3 | 0.55 |
| Logs | -5.041 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.763 |
| Compound Name | Sauchinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9590880307692315 |
| Inchi | InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H]3[C@@H]([C@H]1C)C4=CC5=C(C=C4O[C@@]36C(=CC2=O)OCO6)OCO5 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients