[6-(5,6-dimethylhept-6-en-2-yl)-5,14,14-trimethyl-15-pentacyclo[8.8.0.02,4.05,9.013,18]octadecanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 5320533
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-(5,6-dimethylhept-6-en-2-yl)-5,14,14-trimethyl-15-pentacyclo[8.8.0.02,4.05,9.013,18]octadecanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.0 |
| Molecular Formula | C39H56O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEZXVHCIQLIBOO-CIAFOILYSA-N |
| Fcsp3 | 0.717948717948718 |
| Logs | 0.15 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.739 |
| Compound Name | [6-(5,6-dimethylhept-6-en-2-yl)-5,14,14-trimethyl-15-pentacyclo[8.8.0.02,4.05,9.013,18]octadecanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 572.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.488733085714285 |
| Inchi | InChI=1S/C39H56O3/c1-23(2)24(3)8-9-25(4)31-18-19-33-29-15-17-32-28(37(29)30-22-34(30)39(31,33)7)16-20-35(38(32,5)6)42-36(41)21-12-26-10-13-27(40)14-11-26/h10-14,21,24-25,28-35,37,40H,1,8-9,15-20,22H2,2-7H3/b21-12+ |
| Smiles | CC(CCC(C)C(=C)C)C1CCC2C1(C3CC3C4C2CCC5C4CCC(C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pholidota Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pieris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients