12-[(3,4-Dihydroxyphenyl)-hydroxymethylidene]-3,3,9,9-tetramethyl-8,10-bis(3-methylbut-2-enyl)-4-prop-1-en-2-yltricyclo[8.3.1.01,7]tetradecane-11,13,14-trione
PubChem CID: 72783686
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 | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-3,3,9,9-tetramethyl-8,10-bis(3-methylbut-2-enyl)-4-prop-1-en-2-yltricyclo[8.3.1.01,7]tetradecane-11,13,14-trione |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C38H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBIGIMZTDYNQSQ-UHFFFAOYSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -3.735 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.13 |
| Compound Name | 12-[(3,4-Dihydroxyphenyl)-hydroxymethylidene]-3,3,9,9-tetramethyl-8,10-bis(3-methylbut-2-enyl)-4-prop-1-en-2-yltricyclo[8.3.1.01,7]tetradecane-11,13,14-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 | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.503743490909093 |
| Inchi | InChI=1S/C38H50O6/c1-21(2)11-13-26-27-15-14-25(23(5)6)35(7,8)20-37(27)32(42)30(31(41)24-12-16-28(39)29(40)19-24)33(43)38(34(37)44,36(26,9)10)18-17-22(3)4/h11-12,16-17,19,25-27,39-41H,5,13-15,18,20H2,1-4,6-10H3 |
| Smiles | CC(=CCC1C2CCC(C(CC23C(=O)C(=C(C4=CC(=C(C=C4)O)O)O)C(=O)C(C3=O)(C1(C)C)CC=C(C)C)(C)C)C(=C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients