(1S,2R,3R,4S,5S,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
PubChem CID: 101457307
Connections displayed (default: 10).
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C23H37NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPONYIBDQZCORY-WBBRWVNZSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.366 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.837 |
| Compound Name | (1S,2R,3R,4S,5S,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 423.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 423.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 423.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.997110000000001 |
| Inchi | InChI=1S/C23H37NO6/c1-5-24-10-20(2)7-6-14(25)22-12-8-11-13(29-3)9-21(27,15(12)16(11)26)23(28,19(22)24)18(30-4)17(20)22/h11-19,25-28H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16+,17-,18+,19+,20+,21-,22+,23-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients