N-[(10S,12S,14R,16R)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6-tetraenyl]acetamide
PubChem CID: 162938290
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | N-[(10S,12S,14R,16R)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6-tetraenyl]acetamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UTWFIKRIUUJAFL-FLTUCWPJSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.338 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.23 |
| Compound Name | N-[(10S,12S,14R,16R)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6-tetraenyl]acetamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 401.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 401.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 401.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0467492482758627 |
| Inchi | InChI=1S/C22H27NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8,12-14,18H,6-7,9H2,1-5H3,(H,23,24)/t12-,13-,14+,18-/m0/s1 |
| Smiles | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@@H]4[C@H]3C[C@H](C4=O)OC)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Consolida (Plant) Rel Props:Source_db:cmaup_ingredients