Nostocyclamide
PubChem CID: 393060
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| Compound Synonyms | Nostocyclamide, (4S,18R)-4,7-dimethyl-18-propan-2-yl-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, (4S,18R)-4,7-dimethyl-18-propan-2-yl-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, NSC694347, CHEMBL2002878, CHEBI:177842, DTXSID701046905, NSC-694347, NCI60_033780 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,18R)-4,7-dimethyl-18-propan-2-yl-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 | 2.1 |
| Molecular Formula | C20H22N6O4S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRISVSOALHAQCE-LKFCYVNXSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.327 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.447 |
| Compound Name | Nostocyclamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.114 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.114 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.978396600000002 |
| Inchi | InChI=1S/C20H22N6O4S2/c1-8(2)14-20-24-12(7-32-20)16(27)22-9(3)19-26-15(10(4)30-19)18(29)21-5-13-23-11(6-31-13)17(28)25-14/h6-9,14H,5H2,1-4H3,(H,21,29)(H,22,27)(H,25,28)/t9-,14+/m0/s1 |
| Smiles | C[C@H]1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients