[(1S,2R,3R,4S,5S,6R,7S,8S,9S,13S,16S,17R)-11-ethyl-7,8,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 70688605
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2062947 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,6R,7S,8S,9S,13S,16S,17R)-11-ethyl-7,8,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C30H41NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTGKCQGZLZSKEW-STFXULKJSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.175 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.896 |
| Compound Name | [(1S,2R,3R,4S,5S,6R,7S,8S,9S,13S,16S,17R)-11-ethyl-7,8,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 527.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 527.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7995217052631594 |
| Inchi | InChI=1S/C30H41NO7/c1-4-31-14-28(15-36-2)11-10-21(32)29-18-12-17-23(38-27(34)16-8-6-5-7-9-16)22(18)30(35,26(33)24(17)37-3)19(25(29)31)13-20(28)29/h5-9,17-26,32-33,35H,4,10-15H2,1-3H3/t17-,18+,19-,20+,21-,22+,23-,24+,25?,26-,28-,29+,30-/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@H]([C@@H]6OC(=O)C7=CC=CC=C7)[C@H]([C@@H]5O)OC)O)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients