CID 10837661
PubChem CID: 10837661
Connections displayed (default: 10).
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| Compound Synonyms | Tenuecyclamide A, CHEBI:226497, DTXSID601047805, 213539-44-7, (4S,11S,18R)-4,7,11,18-tetramethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,11S,18R)-4,7,11,18-tetramethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C19H20N6O4S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSHFFGIAFGCZHA-YIZRAAEISA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -5.089 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.136 |
| Compound Name | CID 10837661 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.099 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.615818716129033 |
| Inchi | InChI=1S/C19H20N6O4S2/c1-7-17-25-13(10(4)29-17)16(28)22-9(3)19-24-12(6-31-19)15(27)21-8(2)18-23-11(5-30-18)14(26)20-7/h5-9H,1-4H3,(H,20,26)(H,21,27)(H,22,28)/t7-,8+,9-/m0/s1 |
| Smiles | C[C@H]1C2=NC(=C(O2)C)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients