[(2R,3R,5R,6S,8S,9S,13S,17S)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
PubChem CID: 5316363
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3R,5R,6S,8S,9S,13S,17S)-11-ethyl-2,3,8,9-tetrahydroxy-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 | -0.4 |
| Molecular Formula | C30H42N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWSQAGKPXAUFSH-PPVHBNEVSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.575 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.271 |
| Compound Name | [(2R,3R,5R,6S,8S,9S,13S,17S)-11-ethyl-2,3,8,9-tetrahydroxy-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 | 574.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.289 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.80985288292683 |
| Inchi | InChI=1S/C30H42N2O9/c1-5-32-15-25(41-23(33)16-8-6-7-9-18(16)31)11-10-21(39-3)29-20(25)14-26(34,24(29)32)27(35)13-19(38-2)17-12-28(29,36)30(27,37)22(17)40-4/h6-9,17,19-22,24,34-37H,5,10-15,31H2,1-4H3/t17-,19+,20-,21?,22?,24?,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@@]4([C@@]5(C6OC)O)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 Eupatorium Semiserratum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients