[(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 44566207
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL506640 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C41H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLEYBYABCQJFDP-NRMBUVJHSA-N |
| Fcsp3 | 0.4390243902439024 |
| Logs | -6.428 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.942 |
| Compound Name | [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.923134400000001 |
| Inchi | InChI=1S/C41H46O7/c1-25-30(42)24-29-36(46-33(44)21-19-28-16-12-9-13-17-28)35-26(2)31(45-32(43)20-18-27-14-10-8-11-15-27)22-23-41(35,7)38-37(34(25)39(29,3)4)47-40(5,6)48-38/h8-21,29,31,35-38H,2,22-24H2,1,3-7H3/b20-18+,21-19+/t29-,31-,35-,36+,37+,38-,41+/m0/s1 |
| Smiles | CC1=C2[C@@H]3[C@@H]([C@@]4(CC[C@@H](C(=C)[C@H]4[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)/C=C/C6=CC=CC=C6)C)OC(O3)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients