16-O-Acetylcoleon C
PubChem CID: 630146
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| Compound Synonyms | 16-O-Acetylcoleon C, ZICYNZADARYFDP-UHFFFAOYSA-N, 6,11,12,14-Tetrahydroxy-7-oxoabieta-5,8,11,13-tetraen-17-yl acetate #, 9(1H)-Phenanthrenone, 7-[2-(acetyloxy)-1-methylethyl]-2,3,4,4a-tetrahydro-5,6,8,10-tetrahydroxy-1,1,4a-trimethyl-, [R-(R*,R*)]- |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZICYNZADARYFDP-UHFFFAOYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.1 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.175 |
| Compound Name | 16-O-Acetylcoleon C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.052849248275863 |
| Inchi | InChI=1S/C22H28O7/c1-10(9-29-11(2)23)12-15(24)13-14(18(27)16(12)25)22(5)8-6-7-21(3,4)20(22)19(28)17(13)26/h10,24-25,27-28H,6-9H2,1-5H3 |
| Smiles | CC(COC(=O)C)C1=C(C2=C(C(=C1O)O)C3(CCCC(C3=C(C2=O)O)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients