[(1R,2R,3R,4S,5R,6S,8R,9S,10S,13R,14R,17S,18S)-11-ethyl-8,9,14-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 163020977
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,3R,4S,5R,6S,8R,9S,10S,13R,14R,17S,18S)-11-ethyl-8,9,14-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C31H43NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQKDKGIINSZEKK-LYMBRCBSSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -4.13 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.283 |
| Compound Name | [(1R,2R,3R,4S,5R,6S,8R,9S,10S,13R,14R,17S,18S)-11-ethyl-8,9,14-trihydroxy-6,18-dimethoxy-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 | 557.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 557.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 557.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5862408000000014 |
| Inchi | InChI=1S/C31H43NO8/c1-5-32-15-28(16-37-2)21(33)11-12-29-19-13-18-20(38-3)14-30(35,31(36,27(29)32)25(39-4)24(28)29)22(19)23(18)40-26(34)17-9-7-6-8-10-17/h6-10,18-25,27,33,35-36H,5,11-16H2,1-4H3/t18-,19-,20+,21-,22-,23+,24-,25+,27+,28+,29-,30-,31-/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](CC[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)O)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