(1R,2S,8R,9S)-9-[(1S,7S,8S,13R)-3-oxo-7-[(1S,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-6-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-4-yl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-11-en-13-one
PubChem CID: 71545000
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,8R,9S)-9-[(1S,7S,8S,13R)-3-oxo-7-[(1S,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-6-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-4-yl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-11-en-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C37H41N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYWYNBKAWUIHFN-AUDLQVNKSA-N |
| Fcsp3 | 0.7027027027027027 |
| Logs | -4.616 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.976 |
| Compound Name | (1R,2S,8R,9S)-9-[(1S,7S,8S,13R)-3-oxo-7-[(1S,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-6-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-4-yl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-11-en-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 623.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 623.3 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 623.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.343850000000001 |
| Inchi | InChI=1S/C37H41N3O6/c41-31-12-19-11-23(27-17-35(19,44-31)28-5-1-2-8-39(27)28)33-25-14-22(26-18-37(25,46-34(33)43)30-7-4-10-40(26)30)21-13-20-16-36(24(21)15-32(42)45-36)29-6-3-9-38(20)29/h12-13,15,20,22-23,26-30H,1-11,14,16-18H2/t20-,22+,23-,26+,27-,28+,29-,30-,35-,36+,37+/m1/s1 |
| Smiles | C1CCN2[C@@H](C1)[C@@]34C[C@@H]2[C@@H](CC3=CC(=O)O4)C5=C6C[C@H]([C@@H]7C[C@]6([C@@H]8N7CCC8)OC5=O)C9=C[C@@H]1C[C@]2(C9=CC(=O)O2)[C@@H]2N1CCC2 |
| 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