(11S)-5,19'-dimethylspiro[10H-indolo[3,2-b]quinoline-11,10'-8,19-diazapentacyclo[9.8.1.02,7.08,20.013,18]icosa-1(20),2,4,6,11,13,15,17-octaene]-9'-one
PubChem CID: 162922476
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (11S)-5,19'-dimethylspiro[10H-indolo[3,2-b]quinoline-11,10'-8,19-diazapentacyclo[9.8.1.02,7.08,20.013,18]icosa-1(20),2,4,6,11,13,15,17-octaene]-9'-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C34H24N4O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRSVXQGELOIOBH-UMSFTDKQSA-N |
| Fcsp3 | 0.088235294117647 |
| Logs | -7.517 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.763 |
| Compound Name | (11S)-5,19'-dimethylspiro[10H-indolo[3,2-b]quinoline-11,10'-8,19-diazapentacyclo[9.8.1.02,7.08,20.013,18]icosa-1(20),2,4,6,11,13,15,17-octaene]-9'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.195 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.82170736923077 |
| Inchi | InChI=1S/C34H24N4O/c1-36-26-16-8-3-11-20(26)19-24-31-29(36)22-13-5-9-17-27(22)38(31)33(39)34(24)23-14-6-10-18-28(23)37(2)30-21-12-4-7-15-25(21)35-32(30)34/h3-19,35H,1-2H3/t34-/m0/s1 |
| Smiles | CN1C2=CC=CC=C2C=C3C4=C1C5=CC=CC=C5N4C(=O)[C@@]36C7=CC=CC=C7N(C8=C6NC9=CC=CC=C98)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erysimum Diffusum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Wisteria Brachybotrys (Plant) Rel Props:Source_db:cmaup_ingredients