[(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 5316330
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C39H51NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUGFKZXAYBYRAD-IEFBTUFJSA-N |
| Fcsp3 | 0.5897435897435898 |
| Logs | -4.561 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.597 |
| Compound Name | [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 709.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 709.346 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 709.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.873573023529412 |
| Inchi | InChI=1S/C39H51NO11/c1-20-27-17-28-36(49-24(5)43)35(48-23(4)42)21(2)33(38(28,7)8)34(46)37(50-25(6)44)39(27,9)31(47-22(3)41)19-30(20)51-32(45)18-29(40(10)11)26-15-13-12-14-16-26/h12-16,27-31,35-37H,1,17-19H2,2-11H3/t27-,28-,29+,30+,31+,35-,36-,37+,39+/m1/s1 |
| Smiles | CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)C[C@@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients