(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID: 162968277
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 | 4.0 |
| Iupac Name | (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C38H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVOZBFOJMYDUHZ-LPEHXNHASA-N |
| Fcsp3 | 0.5 |
| Logs | -4.044 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.498 |
| Compound Name | (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.381643490909093 |
| Inchi | InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-38-34(43)31(32(41)26-14-16-29(39)30(40)19-26)33(42)37(35(38)44,18-17-24(5)6)21-28(36(38,9)10)15-12-23(3)4/h12,14,16-17,19,27-28,39-41H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28-,37-,38+/m1/s1 |
| Smiles | CC(=CC[C@@H]1C[C@@]2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)[C@@](C2=O)(C1(C)C)C[C@@H](CCC(=C)C)C(=C)C)CC=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients