[(1'R,3'S,6S,7S,9R)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
PubChem CID: 163411
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1'R,3'S,6S,7S,9R)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LUXJXSFHXOVGTA-QDIPXSJXSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.043 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.299 |
| Compound Name | [(1'R,3'S,6S,7S,9R)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6389744000000017 |
| Inchi | InChI=1S/C24H32O8/c1-12-15-8-16(27)19-23(9-15,20(12)28)21(29)31-11-24(19)17(10-30-13(2)25)22(4,5)7-6-18(24)32-14(3)26/h15-19,27H,1,6-11H2,2-5H3/t15-,16-,17+,18-,19+,23?,24?/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1C(CC[C@@H](C12COC(=O)C34[C@H]2[C@H](C[C@@H](C3)C(=C)C4=O)O)OC(=O)C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients