[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-5'-[(3S)-3-amino-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
PubChem CID: 162849606
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-5'-[(3S)-3-amino-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C39H46N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGFACZKHEDDYOW-LYTSVUBRSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.564 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.652 |
| Compound Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-5'-[(3S)-3-amino-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 702.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.456883847058824 |
| Inchi | InChI=1S/C39H46N2O10/c1-21-28(44)17-26-32(48-22(2)42)34-38(6,15-14-29(39(34)20-47-39)50-30(45)18-27(40)24-11-8-7-9-12-24)35(51-36(46)25-13-10-16-41-19-25)33(49-23(3)43)31(21)37(26,4)5/h7-13,16,19,26-27,29,32-35H,14-15,17-18,20,40H2,1-6H3/t26-,27-,29-,32+,33+,34-,35-,38+,39+/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)CC1=O)OC(=O)C)CO4)OC(=O)C[C@@H](C5=CC=CC=C5)N)C)OC(=O)C6=CN=CC=C6)OC(=O)C |
| Nring | 7.0 |
| 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