(2S,3'R,3aS,4R,4'R,5'R,6S,6'S,7S,7aR)-4-[(1R,2R,3S,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(S)-amino(methoxy)methyl]-6-methoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
PubChem CID: 162976242
Connections displayed (default: 10).
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| Topological Polar Surface Area | 250.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3'R,3aS,4R,4'R,5'R,6S,6'S,7S,7aR)-4-[(1R,2R,3S,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(S)-amino(methoxy)methyl]-6-methoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -5.9 |
| Molecular Formula | C20H37N3O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVCCPSYPFRZFPC-KERCXNEUSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.038 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.739 |
| Compound Name | (2S,3'R,3aS,4R,4'R,5'R,6S,6'S,7S,7aR)-4-[(1R,2R,3S,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(S)-amino(methoxy)methyl]-6-methoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 527.233 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.233 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 527.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.9708511999999995 |
| Inchi | InChI=1S/C20H37N3O13/c1-23-6-4-5(21)7(24)12(8(6)25)32-19-15-13(11(28)18(31-3)33-19)34-20(36-15)16(29)10(27)9(26)14(35-20)17(22)30-2/h5-19,23-29H,4,21-22H2,1-3H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17-,18-,19+,20-/m0/s1 |
| Smiles | CN[C@H]1C[C@@H]([C@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@@H]([C@@H]([C@H](O2)OC)O)O[C@@]4(O3)[C@@H]([C@@H]([C@H]([C@H](O4)[C@@H](N)OC)O)O)O)O)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daniellia Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picea Sitchensis (Plant) Rel Props:Source_db:cmaup_ingredients