(4S,18S)-4,7-dimethyl-18-[2-[(R)-methylsulfinyl]ethyl]-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
PubChem CID: 163013820
Connections displayed (default: 10).
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| Topological Polar Surface Area | 232.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,18S)-4,7-dimethyl-18-[2-[(R)-methylsulfinyl]ethyl]-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 | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C20H22N6O5S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILKYNUWKOMIMLZ-GHDBYSEPSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.955 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.076 |
| Compound Name | (4S,18S)-4,7-dimethyl-18-[2-[(R)-methylsulfinyl]ethyl]-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 Swissadme | 0.0 |
| Exact Mass | 522.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.081 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.939601388235296 |
| Inchi | InChI=1S/C20H22N6O5S3/c1-9-19-26-15(10(2)31-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-34(3)30)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/t9-,11-,34+/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)CC[S@](=O)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