(2S,3aR,7'aR,9aR,11S,11aR,11'aR)-3a,11a-dihydroxy-4'-[(2S)-1-hydroxypropan-2-yl]-2,6,7,8',8',9a,11'a-heptamethylspiro[1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-11,2'-7a,9,10,11-tetrahydro-7H-naphtho[2,1-g][1,3]benzodioxole]-4,6',10-trione
PubChem CID: 71665518
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4172646 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3aR,7'aR,9aR,11S,11aR,11'aR)-3a,11a-dihydroxy-4'-[(2S)-1-hydroxypropan-2-yl]-2,6,7,8',8',9a,11'a-heptamethylspiro[1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-11,2'-7a,9,10,11-tetrahydro-7H-naphtho[2,1-g][1,3]benzodioxole]-4,6',10-trione |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C40H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZQJCWNECIKPOF-GKECZBBKSA-N |
| Fcsp3 | 0.625 |
| Logs | -5.053 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.773 |
| Compound Name | (2S,3aR,7'aR,9aR,11S,11aR,11'aR)-3a,11a-dihydroxy-4'-[(2S)-1-hydroxypropan-2-yl]-2,6,7,8',8',9a,11'a-heptamethylspiro[1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-11,2'-7a,9,10,11-tetrahydro-7H-naphtho[2,1-g][1,3]benzodioxole]-4,6',10-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 672.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.72946524489796 |
| Inchi | InChI=1S/C40H48O9/c1-19-10-13-36(7)25(22(19)4)15-27(43)30-31(36)34(44)40(38(45)17-21(3)47-39(30,38)46)48-32-23(20(2)18-41)14-24-26(42)16-28-35(5,6)11-9-12-37(28,8)29(24)33(32)49-40/h14-15,20-21,28,41,45-46H,9-13,16-18H2,1-8H3/t20-,21+,28-,36-,37-,38-,39-,40-/m1/s1 |
| Smiles | C[C@H]1C[C@]2([C@](O1)(C3=C(C(=O)[C@]24OC5=C(C=C6C(=O)C[C@H]7[C@](C6=C5O4)(CCCC7(C)C)C)[C@H](C)CO)[C@@]8(CCC(=C(C8=CC3=O)C)C)C)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients