[(2S,3S,5R,6S,8S,9S,13S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
PubChem CID: 5316374
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,3S,5R,6S,8S,9S,13S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C30H42N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQLNSFNGDUVVBU-JLUYQVTISA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.884 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.084 |
| Compound Name | [(2S,3S,5R,6S,8S,9S,13S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.294 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 558.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.374866400000001 |
| Inchi | InChI=1S/C30H42N2O8/c1-5-32-15-26(40-24(33)16-8-6-7-9-18(16)31)11-10-22(38-3)29-20-12-17-19(37-2)13-28(35,30(20,36)23(17)39-4)27(34,25(29)32)14-21(26)29/h6-9,17,19-23,25,34-36H,5,10-15,31H2,1-4H3/t17-,19+,20+,21-,22?,23?,25?,26-,27+,28+,29?,30+/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2C[C@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7N |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients