[(1R,6R,7S)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
PubChem CID: 151649
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| Topological Polar Surface Area | 99.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,6R,7S)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C21H29NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOIAVVNLMDKOIV-PJUBBZNESA-N |
| Fcsp3 | 0.6190476190476191 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(1R,6R,7S)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 407.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 407.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 407.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.487970600000001 |
| Inchi | InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/t13-,17-,21+/m1/s1 |
| Smiles | CC=C1C[C@H]([C@](C(=O)OCC2=CCN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients