[(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate
PubChem CID: 44566208
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| Compound Synonyms | CHEMBL504915 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| 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-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C39H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEDUNAWXFUOPCH-QBYLWLORSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -5.861 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.872 |
| Compound Name | [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 624.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.571142278260871 |
| Inchi | InChI=1S/C39H44O7/c1-23-28(40)22-27-33(44-36(42)26-16-12-9-13-17-26)32-24(2)29(43-30(41)19-18-25-14-10-8-11-15-25)20-21-39(32,7)35-34(31(23)37(27,3)4)45-38(5,6)46-35/h8-19,27,29,32-35H,2,20-22H2,1,3-7H3/b19-18+/t27-,29-,32-,33+,34+,35-,39+/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)C5=CC=CC=C5)OC(=O)/C=C/C6=CC=CC=C6)C)OC(O3)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients