Tenuecyclamide C
PubChem CID: 10720367
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| Compound Synonyms | Tenuecyclamide C, (4S,18S)-4,7-dimethyl-18-(2-methylsulfanylethyl)-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,18S)-4,7-Dimethyl-18-(2-(methylsulphanyl)ethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo(17.2.1.1,.1,)tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol, (4S,18S)-4,7-dimethyl-18-(2-methylsulfanylethyl)-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,18S)-4,7-Dimethyl-18-[2-(methylsulphanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1,.1,]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol, CHEMBL518880, SCHEMBL13249759, CHEBI:208732, DTXSID301046991, (12Z,52Z,92Z,2S,6S)-15,2-dimethyl-6-(2-(methylthio)ethyl)-3,7,11-triaza-1(2,4)-oxazola-5,9(4,2)-dithiazolacyclododecaphane-4,8,12-trione, (4S,18S)-4,7-dimethyl-18-(2-methylsulanylethyl)-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 | 221.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,18S)-4,7-dimethyl-18-(2-methylsulfanylethyl)-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 | 1.7 |
| Molecular Formula | C20H22N6O4S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMFUPHMBLSJHNR-ONGXEEELSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.645 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.609 |
| Compound Name | Tenuecyclamide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.086 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.086 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 506.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.833100636363637 |
| Inchi | InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)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-/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)CCSC |
| 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