(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID: 162945026
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 9.6 |
| Molecular Formula | C38H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTLPIOXIVDUKNP-DDFNXOHMSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -3.889 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.606 |
| Compound Name | (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.028243490909093 |
| Inchi | InChI=1S/C38H50O6/c1-22(2)10-12-27-21-37(20-26-15-16-35(6,7)19-24(26)5)32(42)30(31(41)25-11-13-28(39)29(40)18-25)33(43)38(34(37)44,36(27,8)9)17-14-23(3)4/h10-11,13-14,18-19,26-27,39-41H,12,15-17,20-21H2,1-9H3/t26-,27-,37-,38+/m1/s1 |
| Smiles | CC1=CC(CC[C@@H]1C[C@]23C[C@H](C([C@](C2=O)(C(=O)C(=C(C4=CC(=C(C=C4)O)O)O)C3=O)CC=C(C)C)(C)C)CC=C(C)C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients