(1R,7S,8R,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione
PubChem CID: 6713040
Connections displayed (default: 10).
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| Compound Synonyms | NCIMech_000256, SCHEMBL14514067 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,7S,8R,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C13H14N2O4S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIVPIPIDMRVLAY-HIAZDOBYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.57 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.672 |
| Compound Name | (1R,7S,8R,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.039 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.039 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3440738 |
| Inchi | InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9+,12+,13+/m0/s1 |
| Smiles | CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@@H]4N2C(=O)[C@]1(SS3)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients