[(1S,2S,3R,5S,8R,9R,10R)-2,10-diacetyloxy-1,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 5315177
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,3R,5S,8R,9R,10R)-2,10-diacetyloxy-1,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C35H47NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSEYWVWJDRQTET-QEMDYZRUSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.211 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.463 |
| Compound Name | [(1S,2S,3R,5S,8R,9R,10R)-2,10-diacetyloxy-1,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 625.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 625.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 625.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.582172466666668 |
| Inchi | InChI=1S/C35H47NO9/c1-19-25(39)18-35(42)32(44-22(4)38)29-20(2)26(45-27(40)17-24(36(8)9)23-13-11-10-12-14-23)15-16-34(29,7)31(41)30(43-21(3)37)28(19)33(35,5)6/h10-14,24,26,29-32,41-42H,2,15-18H2,1,3-9H3/t24?,26-,29-,30+,31-,32-,34+,35+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients