[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
PubChem CID: 163005713
Connections displayed (default: 10).
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| 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-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C40H48N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBELIWHXAWQQHE-SOYAIIEESA-N |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 13.0 |
| Compound Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-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 | 716.331 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 716.331 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 716.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.795802830769231 |
| Inchi | InChI=1S/C40H48N2O10/c1-22-29(45)18-27-33(49-23(2)43)35-39(6,16-15-30(40(35)21-48-40)51-31(46)19-28(41-7)25-12-9-8-10-13-25)36(52-37(47)26-14-11-17-42-20-26)34(50-24(3)44)32(22)38(27,4)5/h8-14,17,20,27-28,30,33-36,41H,15-16,18-19,21H2,1-7H3/t27-,28+,30-,33+,34+,35-,36-,39+,40+/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)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C |
| 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