[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',9',13'-triacetyloxy-10'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (3R)-3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 5315705
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',9',13'-triacetyloxy-10'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C37H51NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXAYMJMHDMSCLZ-YRQVDWLDSA-N |
| Fcsp3 | 0.6756756756756757 |
| Logs | -4.46 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.147 |
| Compound Name | [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',9',13'-triacetyloxy-10'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 669.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 669.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 669.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1895840000000035 |
| Inchi | InChI=1S/C37H51NO10/c1-20-27(45-21(2)39)17-25-32(46-22(3)40)33-36(7,34(47-23(4)41)31(43)30(20)35(25,5)6)16-15-28(37(33)19-44-37)48-29(42)18-26(38(8)9)24-13-11-10-12-14-24/h10-14,25-28,31-34,43H,15-19H2,1-9H3/t25-,26+,27-,28-,31+,32+,33-,34-,36+,37-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients