[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 163191099
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C32H45NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHHMELNNWQOVML-MAZQKYIGSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.344 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.001 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-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 | 571.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 571.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 571.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.93840088292683 |
| Inchi | InChI=1S/C32H45NO8/c1-6-33-16-29(17-37-2)13-12-22(39-4)31-20-14-19-21(38-3)15-30(35,32(36,28(31)33)26(40-5)25(29)31)23(20)24(19)41-27(34)18-10-8-7-9-11-18/h7-11,19-26,28,35-36H,6,12-17H2,1-5H3/t19-,20-,21+,22-,23-,24+,25-,26+,28+,29+,30-,31+,32-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)OC)O)O)OC)OC)COC |
| Nring | 7.0 |
| 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