[(1R,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 163011725
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C39H53NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOTWXHWGLMAIOR-MENCIAKPSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.286 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.722 |
| Compound Name | [(1R,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 711.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 711.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 711.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.760122623529411 |
| Inchi | InChI=1S/C39H53NO11/c1-20-28-17-27-18-29(47-22(3)41)21(2)32(38(27,7)8)34(48-23(4)42)36(50-25(6)44)39(28,9)31(45)19-30(20)51-37(46)35(49-24(5)43)33(40(10)11)26-15-13-12-14-16-26/h12-16,27-31,33-36,45H,1,17-19H2,2-11H3/t27-,28-,29+,30+,31+,33+,34-,35-,36+,39+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)C(=C)[C@H](C[C@@H]3O)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)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