Cycloheterphyllin Diacetate
PubChem CID: 44566809
Connections displayed (default: 10).
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| Compound Synonyms | cycloheterphyllin diacetate, (7-acetyloxy-15-hydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(14),3(12),4,6,8,15,17,21-octaen-6-yl) acetate, [7-acetyloxy-15-hydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,15,17,21-octaen-6-yl] acetate, CHEMBL510985 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [7-acetyloxy-15-hydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,15,17,21-octaen-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C34H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLGOUETXOBGGAX-UHFFFAOYSA-N |
| Fcsp3 | 0.3235294117647059 |
| Logs | -2.202 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.756 |
| Compound Name | Cycloheterphyllin Diacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 586.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.530398237209305 |
| Inchi | InChI=1S/C34H34O9/c1-16(2)9-10-21-31-20(11-12-34(7,8)43-31)29(37)28-30(38)27-26(13-17(3)4)41-23-15-25(40-19(6)36)24(39-18(5)35)14-22(23)33(27)42-32(21)28/h9,11-15,26,37H,10H2,1-8H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C(OC5=CC(=C(C=C54)OC(=O)C)OC(=O)C)C=C(C)C)O)C=CC(O2)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients