(1R,8R,13S)-4,6-bis[(1R,7S,8R,13S)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one
PubChem CID: 162852862
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,8R,13S)-4,6-bis[(1R,7S,8R,13S)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C36H39N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUAFFPDYOOOCAG-RVNKDDMRSA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -4.415 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.656 |
| Compound Name | (1R,8R,13S)-4,6-bis[(1R,7S,8R,13S)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 609.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 609.284 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 609.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.030082600000002 |
| Inchi | InChI=1S/C36H39N3O6/c40-29-12-18-10-21(24-16-34(18,43-29)26-4-2-8-38(24)26)22-14-20-15-36(28-6-1-7-37(20)28)32(22)31(33(42)45-36)23-11-19-13-30(41)44-35(19)17-25(23)39-9-3-5-27(35)39/h12-14,20-21,23-28H,1-11,15-17H2/t20-,21-,23+,24+,25+,26-,27-,28-,34+,35+,36-/m0/s1 |
| Smiles | C1C[C@H]2[C@@]34C[C@@H](N2C1)C=C(C3=C(C(=O)O4)[C@@H]5CC6=CC(=O)O[C@]67C[C@H]5N8[C@H]7CCC8)[C@@H]9CC1=CC(=O)O[C@]11C[C@H]9N2[C@H]1CCC2 |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients