(1R,2R,3S,5R,6S,8R,9S,10S,13R,14R,17S,18S)-11-ethyl-8,9,14-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one
PubChem CID: 162946411
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,3S,5R,6S,8R,9S,10S,13R,14R,17S,18S)-11-ethyl-8,9,14-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C24H37NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBDXKPVZSMASOC-VFECYBHTSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -2.88 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.046 |
| Compound Name | (1R,2R,3S,5R,6S,8R,9S,10S,13R,14R,17S,18S)-11-ethyl-8,9,14-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 451.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 451.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 451.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5158720000000003 |
| Inchi | InChI=1S/C24H37NO7/c1-5-25-10-21(11-30-2)15(26)6-7-22-13-8-12-14(31-3)9-23(28,16(13)17(12)27)24(29,20(22)25)19(32-4)18(21)22/h12-16,18-20,26,28-29H,5-11H2,1-4H3/t12-,13-,14+,15-,16-,18-,19+,20+,21+,22-,23-,24-/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](CC[C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5C6=O)OC)O)O)OC)O)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mucuna Pruriens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phalaris Arundinacea (Plant) Rel Props:Source_db:cmaup_ingredients