[(1S,2S,3'aR,4S,6'S,7'aR,8R,12R,13S)-6'-hydroxy-5'-[(2S)-5-hydroxypentan-2-yl]-2,6',11-trimethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-15-yl] acetate
PubChem CID: 102106319
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3'aR,4S,6'S,7'aR,8R,12R,13S)-6'-hydroxy-5'-[(2S)-5-hydroxypentan-2-yl]-2,6',11-trimethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C32H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONCYQXIOISDYLX-KJLKIAKKSA-N |
| Fcsp3 | 0.71875 |
| Logs | -4.224 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.283 |
| Compound Name | [(1S,2S,3'aR,4S,6'S,7'aR,8R,12R,13S)-6'-hydroxy-5'-[(2S)-5-hydroxypentan-2-yl]-2,6',11-trimethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-15-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 554.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.250116000000003 |
| Inchi | InChI=1S/C32H42O8/c1-15(8-7-9-33)21-12-23-25(13-30(21,6)37)40-29(36)32(23)14-31-16(2)10-24-20(17(3)28(35)39-24)11-22(31)18(4)26(32)27(31)38-19(5)34/h12,15-16,20,23-27,33,37H,3,7-11,13-14H2,1-2,4-6H3/t15-,16-,20+,23-,24-,25+,26-,27?,30-,31-,32-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](CC3=C([C@H]4C([C@@]13C[C@]45[C@H]6C=C([C@@](C[C@H]6OC5=O)(C)O)[C@@H](C)CCCO)OC(=O)C)C)C(=C)C(=O)O2 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients