7,9,11,20,22,24-Hexahydroxy-13,16-dipropyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,6,8,10,12,14,16,19,21,23,25-tridecaene-5,18-dione
PubChem CID: 163094277
Connections displayed (default: 10).
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| Topological Polar Surface Area | 156.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,9,11,20,22,24-hexahydroxy-13,16-dipropyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,6,8,10,12,14,16,19,21,23,25-tridecaene-5,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 7.8 |
| Molecular Formula | C34H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJPJIMOTZOCCFO-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -9.195 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.734 |
| Compound Name | 7,9,11,20,22,24-Hexahydroxy-13,16-dipropyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,6,8,10,12,14,16,19,21,23,25-tridecaene-5,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 560.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.113992933333337 |
| Inchi | InChI=1S/C34H24O8/c1-3-5-11-7-13(35)23-27-19(11)20-12(6-4-2)8-14(36)24-28(20)32-30-22(16(38)10-18(40)26(30)34(24)42)21-15(37)9-17(39)25(33(23)41)29(21)31(27)32/h7-10,35,38-42H,3-6H2,1-2H3 |
| Smiles | CCCC1=CC(=C2C3=C4C5=C(C(=O)C=C(C5=C2O)O)C6=C7C4=C8C(=C13)C(=CC(=O)C8=C(C7=C(C=C6O)O)O)CCC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gypsophila Pacifica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients