(1R,4S,5R,9S,11R,14S,15S,19S)-5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone
PubChem CID: 162965042
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4S,5R,9S,11R,14S,15S,19S)-5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone |
| Prediction Hob | 1.0 |
| Xlogp | -1.7 |
| Molecular Formula | C18H20N2O6S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICKHXBRXCAORGF-IMRAWGHTSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.5 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.065 |
| Compound Name | (1R,4S,5R,9S,11R,14S,15S,19S)-5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.076 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.076 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3820000000000008 |
| Inchi | InChI=1S/C18H20N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h7-8,11-14,23-24H,1-6H2/t7-,8-,11-,12+,13+,14+,17-,18-/m1/s1 |
| Smiles | C1CC(=O)[C@H]2C[C@@]34C(=O)N5[C@@H]6[C@H](CCC(=O)[C@H]6C[C@]5(C(=O)N3[C@@H]2[C@@H]1O)SS4)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients