(3S,7S,10S,13S,16S)-7-benzyl-3,13-diethyl-10-(hydroxymethyl)-5,5-dioxo-5lambda6-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,9,12,15-tetrone
PubChem CID: 162840182
Connections displayed (default: 10).
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| Topological Polar Surface Area | 182.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 964.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,7S,10S,13S,16S)-7-benzyl-3,13-diethyl-10-(hydroxymethyl)-5,5-dioxo-5lambda6-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,9,12,15-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C25H37N5O7S |
| Prediction Swissadme | 0.0 |
| Inchi Key | RUGQISLOXDOKML-SXYSDOLCSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.137 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.748 |
| Compound Name | (3S,7S,10S,13S,16S)-7-benzyl-3,13-diethyl-10-(hydroxymethyl)-5,5-dioxo-5lambda6-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,9,12,15-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 551.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 551.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 551.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.149671305263161 |
| Inchi | InChI=1S/C25H37N5O7S/c1-3-18-22(32)28-20(14-31)23(33)26-17(13-16-9-6-5-7-10-16)15-38(36,37)29-19(4-2)25(35)30-12-8-11-21(30)24(34)27-18/h5-7,9-10,17-21,29,31H,3-4,8,11-15H2,1-2H3,(H,26,33)(H,27,34)(H,28,32)/t17-,18-,19-,20-,21-/m0/s1 |
| Smiles | CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CS(=O)(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC)CC3=CC=CC=C3)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients