(1S,8S,13R)-6-[(1S,7S,8S,13R)-3-oxo-4-[(1S,7R,8S,13R)-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]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one
PubChem CID: 71544998
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 | (1S,8S,13R)-6-[(1S,7S,8S,13R)-3-oxo-4-[(1S,7R,8S,13R)-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]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 | PZEBHMVTJXOGEE-QXPQTVKDSA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -4.653 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.183 |
| Compound Name | (1S,8S,13R)-6-[(1S,7S,8S,13R)-3-oxo-4-[(1S,7R,8S,13R)-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]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/c40-30-11-18-10-22(26-16-34(18,43-30)27-4-2-9-39(26)27)32-24-13-21(25-17-36(24,45-33(32)42)29-6-3-8-38(25)29)20-12-19-15-35(23(20)14-31(41)44-35)28-5-1-7-37(19)28/h11-12,14,19,21-22,25-29H,1-10,13,15-17H2/t19-,21+,22+,25+,26+,27-,28-,29-,34+,35+,36+/m1/s1 |
| Smiles | C1C[C@@H]2[C@]34C[C@H](N2C1)C=C(C3=CC(=O)O4)[C@@H]5CC6=C(C(=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