Cycloshermilamine D
PubChem CID: 11793651
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| Compound Synonyms | Cycloshermilamine D, 21-(Dimethylamino)-17-thia-1,11,14-triazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-2,4,6,8(23),9,11,13(18),19(22),20-nonaen-15-one, 21-(dimethylamino)-17-thia-1,11,14-triazahexacyclo(10.9.2.02,7.08,23.013,18.019,22)tricosa-2,4,6,8(23),9,11,13(18),19(22),20-nonaen-15-one, 272118-05-5 |
|---|---|
| Topological Polar Surface Area | 74.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 21-(dimethylamino)-17-thia-1,11,14-triazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-2,4,6,8(23),9,11,13(18),19(22),20-nonaen-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C21H16N4OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPZYPHQBECMNGO-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -6.004 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.231 |
| Compound Name | Cycloshermilamine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.104 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.747649340740741 |
| Inchi | InChI=1S/C21H16N4OS/c1-24(2)16-9-13-20-17-12(11-5-3-4-6-14(11)25(16)20)7-8-22-18(17)19-21(13)27-10-15(26)23-19/h3-9H,10H2,1-2H3,(H,23,26) |
| Smiles | CN(C)C1=CC2=C3N1C4=CC=CC=C4C5=C3C(=NC=C5)C6=C2SCC(=O)N6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients