[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxyspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
PubChem CID: 5316522
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| 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',10',13'-triacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxyspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C42H52N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYTZQCJTTCFLHG-OOIXIFEWSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.414 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.181 |
| Compound Name | [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxyspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.357 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 760.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.053616745454547 |
| Inchi | InChI=1S/C42H52N2O11/c1-23-31(51-24(2)45)19-29-35(52-25(3)46)37-41(7,17-16-32(42(37)22-50-42)54-33(48)20-30(43-8)27-13-10-9-11-14-27)38(55-39(49)28-15-12-18-44-21-28)36(53-26(4)47)34(23)40(29,5)6/h9-15,18,21,29-32,35-38,43H,16-17,19-20,22H2,1-8H3/t29-,30+,31-,32-,35+,36+,37-,38-,41+,42-/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)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C |
| Nring | 6.0 |
| 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 - 4. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients