[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
PubChem CID: 101939159
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 | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C32H45NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMENAUZJFSIIHX-QXBSOJDVSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.277 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.861 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| 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 | -4.24710088292683 |
| Inchi | InChI=1S/C32H45NO8/c1-6-33-15-30(16-37-2)12-11-22(40-5)32-20-13-19-21(39-4)14-31(36,24(28(32)33)25(34)27(30)32)23(20)26(19)41-29(35)17-7-9-18(38-3)10-8-17/h7-10,19-28,34,36H,6,11-16H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-,28-,30+,31-,32+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)O)O)OC)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lycoris Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all