[(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10',13'-pentaacetyloxy-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: 5319245
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10',13'-pentaacetyloxy-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 | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C41H55NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCVLHUMLSYFYEW-QJRDYPDMSA-N |
| Fcsp3 | 0.6585365853658537 |
| Logs | -4.681 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.632 |
| Compound Name | [(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10',13'-pentaacetyloxy-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 | 769.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 769.367 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 769.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.635114272727273 |
| Inchi | InChI=1S/C41H55NO13/c1-21-30(50-22(2)43)17-28-35(52-24(4)45)37-40(9,38(54-26(6)47)36(53-25(5)46)34(21)39(28,7)8)31(51-23(3)44)19-32(41(37)20-49-41)55-33(48)18-29(42(10)11)27-15-13-12-14-16-27/h12-16,28-32,35-38H,17-20H2,1-11H3/t28-,29+,30-,31-,32-,35+,36+,37-,38-,40+,41-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[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)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients