(1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID: 163190717
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C38H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGVFDWKZIGABIX-JJBABQCSSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.49 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.975 |
| Compound Name | (1S,5R,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.37599641395349 |
| Inchi | InChI=1S/C38H50O5/c1-23(2)14-16-28(26(7)8)21-37-22-29(17-15-24(3)4)36(9,10)38(35(37)43,19-18-25(5)6)34(42)31(33(37)41)32(40)27-12-11-13-30(39)20-27/h11-15,18,20,28-29,39-40H,7,16-17,19,21-22H2,1-6,8-10H3/t28-,29+,37+,38-/m0/s1 |
| Smiles | CC(=CC[C@@H]1C[C@@]2(C(=O)C(=C(C3=CC(=CC=C3)O)O)C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)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