[(1S,2R,3R,5S,8R,9R,10R,13S)-10,13-diacetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 163062775
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,3R,5S,8R,9R,10R,13S)-10,13-diacetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C35H49NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTNAHGPAIVIQER-DLMBKEQASA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.197 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.02 |
| Compound Name | [(1S,2R,3R,5S,8R,9R,10R,13S)-10,13-diacetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 611.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 611.346 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 611.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.932369890909093 |
| Inchi | InChI=1S/C35H49NO8/c1-19-26(44-28(39)18-25(36(8)9)23-13-11-10-12-14-23)15-16-35(7)29(19)31(40)24-17-27(42-21(3)37)20(2)30(34(24,5)6)32(33(35)41)43-22(4)38/h10-14,24-27,29,31-33,40-41H,1,15-18H2,2-9H3/t24-,25-,26+,27+,29+,31-,32-,33+,35-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H](C2(C)C)C[C@@H]1OC(=O)C)O)OC(=O)C[C@H](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