[(6S,8S,13S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
PubChem CID: 24893518
Connections displayed (default: 10).
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(6S,8S,13S)-11-ethyl-8-hydroxy-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 | 2.8 |
| Molecular Formula | C30H42N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNBIFAPROMMMBX-YIMRRPSGSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.345 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.602 |
| Compound Name | [(6S,8S,13S)-11-ethyl-8-hydroxy-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 | 526.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.51792090526316 |
| Inchi | InChI=1S/C30H42N2O6/c1-5-32-15-28(38-27(33)16-8-6-7-9-20(16)31)11-10-23(36-3)30-18-12-17-21(35-2)14-29(34,24(18)25(17)37-4)19(26(30)32)13-22(28)30/h6-9,17-19,21-26,34H,5,10-15,31H2,1-4H3/t17?,18?,19?,21-,22?,23?,24?,25?,26?,28+,29-,30?/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34C2CC(C31)[C@]5(C[C@@H](C6CC4C5C6OC)OC)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