(1S,5R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID: 162893001
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C38H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKFKVFKICCHDNG-FEAAGDDYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.703 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.704 |
| Compound Name | (1S,5R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)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 | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.239743490909092 |
| Inchi | InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)18-19-37-22-28(15-13-24(3)4)36(8,9)38(35(37)44,20-17-25(5)6)34(43)31(33(37)42)32(41)27-14-16-29(39)30(40)21-27/h11,13-14,16-18,21,28,39-41H,10,12,15,19-20,22H2,1-9H3/t28-,37+,38-/m0/s1 |
| Smiles | CC(=CCCC(=CC[C@]12C[C@@H](C([C@](C1=O)(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C2=O)CC=C(C)C)(C)C)CC=C(C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Velutinum (Plant) Rel Props:Source_db:cmaup_ingredients